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

C35H38F3N3O4S — CID 10326962

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide (PubChem CID 10326962) has the molecular formula C35H38F3N3O4S and a molecular weight of 653.77 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide
• PubChem CID: 10326962
• Molecular Formula: C35H38F3N3O4S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide
• SMILES: CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
• InChI: InChI=1S/C35H38F3N3O4S/c1-24(2)27-19-28(21-31(20-27)41(46(3,44)45)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,24,32-33,39,42H,18,22-23H2,1-3H3,(H,40,43)/t32-,33+/m0/s1
• InChIKey: IZGCSYKADOJJHC-JHOUSYSJSA-N
• XLogP: 6.42
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-5-propan-2-ylbenzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide (CID 10326962) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide is CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide?

The InChIKey is IZGCSYKADOJJHC-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H38F3N3O4S/c1-24(2)27-19-28(21-31(20-27)41(46(3,44)45)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,24,32-33,39,42H,18,22-23H2,1-3H3,(H,40,43)/t32-,33+/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)-5-propan-2-ylbenzamide?

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)-5-propan-2-ylbenzamide has a molecular weight of 653.77 g/mol, XLogP of 6.42, 13 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)-5-propan-2-ylbenzamide is sourced from PubChem (CID 10326962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).