(3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one

C39H40F3NO3 — CID 161372151

About (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one

(3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 161372151) has the molecular formula C39H40F3NO3 and a molecular weight of 627.75 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

• Compound Name: (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
• PubChem CID: 161372151
• Molecular Formula: C39H40F3NO3
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.30
• IUPAC Name: (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
• SMILES: Cc1cc(C(=O)C[C@@H](Cc2ccccc2)[C@H](O)CCCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1
• InChI: InChI=1S/C39H40F3NO3/c1-27-21-31(25-33(22-27)38(46)43-20-10-18-35(43)30-15-6-3-7-16-30)37(45)26-32(23-28-11-4-2-5-12-28)36(44)19-9-14-29-13-8-17-34(24-29)39(40,41)42/h2-8,11-13,15-17,21-22,24-25,32,35-36,44H,9-10,14,18-20,23,26H2,1H3/t32-,35?,36-/m1/s1
• InChIKey: VQPGDBZOVKWJRP-TYFDKQRSSA-N
• XLogP: 8.81
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one?

The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one (CID 161372151) is (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one.

What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one?

The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one is Cc1cc(C(=O)C[C@@H](Cc2ccccc2)[C@H](O)CCCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1.

What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one?

The InChIKey is VQPGDBZOVKWJRP-TYFDKQRSSA-N. The full InChI is InChI=1S/C39H40F3NO3/c1-27-21-31(25-33(22-27)38(46)43-20-10-18-35(43)30-15-6-3-7-16-30)37(45)26-32(23-28-11-4-2-5-12-28)36(44)19-9-14-29-13-8-17-34(24-29)39(40,41)42/h2-8,11-13,15-17,21-22,24-25,32,35-36,44H,9-10,14,18-20,23,26H2,1H3/t32-,35?,36-/m1/s1.

What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one?

(3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one has a molecular weight of 627.75 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-benzyl-4-hydroxy-1-[3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one is sourced from PubChem (CID 161372151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).