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Monobenzyl Fosaprepitant

CAT: 0572-TRC-M524660-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M524660-25MGSize:25 mg
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CAS Number
889852-02-2
Synonyms
[3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-phosphonic Acid Mono(phenylmethyl) Ester
Hazard Statement
No Data Available
Smiles
O=C1NC(CN2CCO[C@H](O[C@H](C)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)[C@@H]2C4=CC=C(C=C4)F)=NN1P(OCC5=CC=CC=C5)(O)=O
Molecular Formula
C30H28F7N4O6P
Molecular Weight
704.53
InChI
InChI=1S/C30H28F7N4O6P/c1-18(21-13-22(29(32,33)34)15-23(14-21)30(35,36)37)47-27-26(20-7-9-24(31)10-8-20)40(11-12-45-27)16-25-38-28(42)41(39-25)48(43,44)46-17-19-5-3-2-4-6-19/h2-10,13-15,18,26-27H,11-12,16-17H2,1H3,(H,43,44)(H,38,39,42)/t18-,26+,27-/m1/s1
Additionnal Information
IUPAC name: benzyl hydrogen (3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate
Shipping Conditions
Room Temperature

Chemical Information

Monobenzyl Fosaprepitant
CAS Number889852-02-2
PubChem CID135399829
IUPAC Name[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-phenylmethoxyphosphinic acid
Molecular FormulaC30H28F7N4O6P
Molecular Weight704.5
XLogP3.1
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity1160
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)OCC4=CC=CC=C4)C5=CC=C(C=C5)F
InChI
InChI=1S/C30H28F7N4O6P/c1-18(21-13-22(29(32,33)34)15-23(14-21)30(35,36)37)47-27-26(20-7-9-24(31)10-8-20)40(11-12-45-27)16-25-38-28(42)41(39-25)48(43,44)46-17-19-5-3-2-4-6-19/h2-10,13-15,18,26-27H,11-12,16-17H2,1H3,(H,43,44)(H,38,39,42)/t18-,26+,27-/m1/s1
InChIKey
QOXVNNXGBGMHCL-BLIZRMSTSA-N
Chemical Structure
2D Structure
2D structure of Monobenzyl Fosaprepitant
CAS: 889852-02-2
CID: 135399829
Formula: C30H28F7N4O6P
MW: 704.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Exact Mass704.16346876
Monoisotopic Mass704.16346876
Topological Polar Surface Area113 Ų
Heavy Atom Count48
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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