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

C38H40F3N3O3 — CID 56846936

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

3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 56846936) has the molecular formula C38H40F3N3O3 and a molecular weight of 643.75 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 56846936
• Molecular Formula: C38H40F3N3O3
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.30
• IUPAC Name: 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• SMILES: Cc1ccc(C2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)cc1C
• InChI: InChI=1S/C38H40F3N3O3/c1-25-16-17-29(19-26(25)2)34-15-8-18-44(34)37(47)31-13-7-12-30(22-31)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-32(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)/t33-,34?,35+/m0/s1
• InChIKey: SLZKJCKVUBMGRE-ATARTQIPSA-N
• XLogP: 6.79
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The IUPAC name of 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 56846936) is 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is Cc1ccc(C2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)cc1C.

What is the InChIKey of 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The InChIKey is SLZKJCKVUBMGRE-ATARTQIPSA-N. The full InChI is InChI=1S/C38H40F3N3O3/c1-25-16-17-29(19-26(25)2)34-15-8-18-44(34)37(47)31-13-7-12-30(22-31)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-32(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)/t33-,34?,35+/m0/s1.

What are the key properties of 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 643.75 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 56846936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).