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3-Hydroxymethyl Maraviroc

CAT: 0572-TRC-H947765-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H947765-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217535-55-1
Hazard Statement
No Data Available
Smiles
CC(C)c1nnc(CO)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
Molecular Formula
C29H41F2N5O2
Molecular Weight
529.66
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4,4-difluoro-N-[(1S)-3-[3-[3-(hydroxymethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CAS Number1217535-55-1
PubChem CID46781826
IUPAC Name4,4-difluoro-N-[(1S)-3-[3-[3-(hydroxymethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Molecular FormulaC29H41F2N5O2
Molecular Weight529.7
XLogP3.9
Topological Polar Surface Area83.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity771
SMILES
CC(C)C1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CO
InChI
InChI=1S/C29H41F2N5O2/c1-19(2)27-34-33-26(18-37)36(27)24-16-22-8-9-23(17-24)35(22)15-12-25(20-6-4-3-5-7-20)32-28(38)21-10-13-29(30,31)14-11-21/h3-7,19,21-25,37H,8-18H2,1-2H3,(H,32,38)/t22?,23?,24?,25-/m0/s1
InChIKey
QYAXWUVUSZZECX-DGGBHQDZSA-N
Chemical Structure
2D Structure
2D structure of 4,4-difluoro-N-[(1S)-3-[3-[3-(hydroxymethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CAS: 1217535-55-1
CID: 46781826
Formula: C29H41F2N5O2
MW: 529.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.7
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass529.32283189
Monoisotopic Mass529.32283189
Topological Polar Surface Area83.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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