4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide

C32H31ClF3N3O4S — CID 10032142

IUPAC4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(26-13-6-3-7-14-26)29-19-24(15-16-27(29)33)31(41)38-28(18-22-9-4-2-5-10-22)30(40)21-37-20-23-11-8-12-25(17-23)32(34,35)36/h2-17,19,28,30,37,40H,18,20-21H2,1H3,(H,38,41)/t28-,30+/m0/s1
InChIKeyKAXUKHGRTYWISA-MFMCTBQISA-N
MW646.13 g/mol
LogP5.95
Rot. Bonds12

About 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide

4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide (PubChem CID 10032142) has the molecular formula C32H31ClF3N3O4S and a molecular weight of 646.13 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
PubChem CID10032142
Molecular FormulaC32H31ClF3N3O4S
Molecular Weight646.13 g/mol
Exact Mass645.17
IUPAC Name4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(26-13-6-3-7-14-26)29-19-24(15-16-27(29)33)31(41)38-28(18-22-9-4-2-5-10-22)30(40)21-37-20-23-11-8-12-25(17-23)32(34,35)36/h2-17,19,28,30,37,40H,18,20-21H2,1H3,(H,38,41)/t28-,30+/m0/s1
InChIKeyKAXUKHGRTYWISA-MFMCTBQISA-N
XLogP5.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.13
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The IUPAC name of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide (CID 10032142) is 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide is CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The InChIKey is KAXUKHGRTYWISA-MFMCTBQISA-N. The full InChI is InChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(26-13-6-3-7-14-26)29-19-24(15-16-27(29)33)31(41)38-28(18-22-9-4-2-5-10-22)30(40)21-37-20-23-11-8-12-25(17-23)32(34,35)36/h2-17,19,28,30,37,40H,18,20-21H2,1H3,(H,38,41)/t28-,30+/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide has a molecular weight of 646.13 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10032142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).