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

C32H32F3N3O4S — CID 10100288

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H32F3N3O4S/c1-43(41,42)38(27-15-6-3-7-16-27)28-17-9-13-25(20-28)31(40)37-29(19-23-10-4-2-5-11-23)30(39)22-36-21-24-12-8-14-26(18-24)32(33,34)35/h2-18,20,29-30,36,39H,19,21-22H2,1H3,(H,37,40)/t29-,30+/m0/s1
InChIKeyVACCKGGBGSUGJZ-XZWHSSHBSA-N
MW611.69 g/mol
LogP5.29
Rot. Bonds12

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide (PubChem CID 10100288) has the molecular formula C32H32F3N3O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
PubChem CID10100288
Molecular FormulaC32H32F3N3O4S
Molecular Weight611.69 g/mol
Exact Mass611.21
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H32F3N3O4S/c1-43(41,42)38(27-15-6-3-7-16-27)28-17-9-13-25(20-28)31(40)37-29(19-23-10-4-2-5-11-23)30(39)22-36-21-24-12-8-14-26(18-24)32(33,34)35/h2-18,20,29-30,36,39H,19,21-22H2,1H3,(H,37,40)/t29-,30+/m0/s1
InChIKeyVACCKGGBGSUGJZ-XZWHSSHBSA-N
XLogP5.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide (CID 10100288) is 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 N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for 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)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The InChIKey is VACCKGGBGSUGJZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H32F3N3O4S/c1-43(41,42)38(27-15-6-3-7-16-27)28-17-9-13-25(20-28)31(40)37-29(19-23-10-4-2-5-11-23)30(39)22-36-21-24-12-8-14-26(18-24)32(33,34)35/h2-18,20,29-30,36,39H,19,21-22H2,1H3,(H,37,40)/t29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide has a molecular weight of 611.69 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10100288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).