3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide

C37H40F3N3O4S — CID 10327211

IUPAC3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIInChI=1S/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/m0/s1
InChIKeyHGSCTPUCDDAAQZ-OIDHKYIRSA-N
MW679.81 g/mol
LogP6.95
Rot. Bonds13

About 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide

3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide (PubChem CID 10327211) has the molecular formula C37H40F3N3O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide
PubChem CID10327211
Molecular FormulaC37H40F3N3O4S
Molecular Weight679.81 g/mol
Exact Mass679.27
IUPAC Name3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIInChI=1S/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/m0/s1
InChIKeyHGSCTPUCDDAAQZ-OIDHKYIRSA-N
XLogP6.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide?
The IUPAC name of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide (CID 10327211) is 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(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)cc(C2CCCC2)c1.
What is the InChIKey of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide?
The InChIKey is HGSCTPUCDDAAQZ-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/m0/s1.
What are the key properties of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide?
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide has a molecular weight of 679.81 g/mol, XLogP of 6.95, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10327211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).