N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide

C32H31F3N2O2 — CID 164614126

IUPACN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31F3N2O2/c33-32(34,35)27-18-10-13-24(19-27)21-36-22-29(38)28(20-23-11-4-1-5-12-23)37-31(39)30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,28-30,36,38H,20-22H2,(H,37,39)/t28-,29-/m0/s1
InChIKeyTVGSEUZKRHWEAC-VMPREFPWSA-N
MW532.61 g/mol
LogP5.72
Rot. Bonds11

About N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide (PubChem CID 164614126) has the molecular formula C32H31F3N2O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide
PubChem CID164614126
Molecular FormulaC32H31F3N2O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31F3N2O2/c33-32(34,35)27-18-10-13-24(19-27)21-36-22-29(38)28(20-23-11-4-1-5-12-23)37-31(39)30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,28-30,36,38H,20-22H2,(H,37,39)/t28-,29-/m0/s1
InChIKeyTVGSEUZKRHWEAC-VMPREFPWSA-N
XLogP5.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide (CID 164614126) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide?
The InChIKey is TVGSEUZKRHWEAC-VMPREFPWSA-N. The full InChI is InChI=1S/C32H31F3N2O2/c33-32(34,35)27-18-10-13-24(19-27)21-36-22-29(38)28(20-23-11-4-1-5-12-23)37-31(39)30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,28-30,36,38H,20-22H2,(H,37,39)/t28-,29-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide?
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide has a molecular weight of 532.61 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 164614126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).