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HDHODH-IN-5

CAT: 0127-BUP07076-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07076-01Size:5 mg
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CAS Number
2029049-77-0
Synonyms
DHODH-IN-7
Purity
=98%
Smiles
N(C(CCNC(=O)C1=CC=C(C(F)(F)F)C=C1)=O)[C@H]2C=3C(CCC2)=CC=CC3

Chemical Information

N-((1R)-1,2,3,4-tetrahydronaphthalen-1-yl)-3-((4-(trifluoromethyl)phenyl)formamido)propanamide
CAS Number2029049-77-0
PubChem CID71768302
IUPAC NameN-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyl)benzamide
Molecular FormulaC21H21F3N2O2
Molecular Weight390.4
XLogP3.6
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity544
SMILES
C1C[C@H](C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C21H21F3N2O2/c22-21(23,24)16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
InChIKey
PBJCCXHBDNQZSF-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of N-((1R)-1,2,3,4-tetrahydronaphthalen-1-yl)-3-((4-(trifluoromethyl)phenyl)formamido)propanamide
CAS: 2029049-77-0
CID: 71768302
Formula: C21H21F3N2O2
MW: 390.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass390.15551240
Monoisotopic Mass390.15551240
Topological Polar Surface Area58.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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