N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide

C37H38F3N3O4 — CID 66777600

About N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide

N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide (PubChem CID 66777600) has the molecular formula C37H38F3N3O4 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
• PubChem CID: 66777600
• Molecular Formula: C37H38F3N3O4
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.28
• IUPAC Name: N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
• SMILES: Cc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1
• InChI: InChI=1S/C37H38F3N3O4/c1-25-18-29(22-30(19-25)36(46)43-17-9-16-33(43)28-13-6-3-7-14-28)35(45)42-32(21-26-10-4-2-5-11-26)34(44)24-41-23-27-12-8-15-31(20-27)47-37(38,39)40/h2-8,10-15,18-20,22,32-34,41,44H,9,16-17,21,23-24H2,1H3,(H,42,45)/t32-,33?,34+/m1/s1
• InChIKey: SAZAHHQXAZEMED-FVQYSQFWSA-N
• XLogP: 6.36
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide (CID 66777600) is N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1.

What is the InChIKey of N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?

The InChIKey is SAZAHHQXAZEMED-FVQYSQFWSA-N. The full InChI is InChI=1S/C37H38F3N3O4/c1-25-18-29(22-30(19-25)36(46)43-17-9-16-33(43)28-13-6-3-7-14-28)35(45)42-32(21-26-10-4-2-5-11-26)34(44)24-41-23-27-12-8-15-31(20-27)47-37(38,39)40/h2-8,10-15,18-20,22,32-34,41,44H,9,16-17,21,23-24H2,1H3,(H,42,45)/t32-,33?,34+/m1/s1.

What are the key properties of N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?

N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 645.72 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 66777600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).