benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate

C35H31F6NO4 — CID 135001355

About benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate

benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate (PubChem CID 135001355) has the molecular formula C35H31F6NO4 and a molecular weight of 643.62 g/mol. Its IUPAC name is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate
• PubChem CID: 135001355
• Molecular Formula: C35H31F6NO4
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.22
• IUPAC Name: benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)C(O)C[C@H](c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H31F6NO4/c1-23(26-17-28(34(36,37)38)19-29(18-26)35(39,40)41)46-22-33(27-15-9-4-10-16-27)31(43)20-30(25-13-7-3-8-14-25)42(33)32(44)45-21-24-11-5-2-6-12-24/h2-19,23,30-31,43H,20-22H2,1H3/t23-,30-,31?,33-/m1/s1
• InChIKey: VMNMLKZLBCVFPA-FKGWDIRBSA-N
• XLogP: 8.84
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate (CID 135001355) is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)C(O)C[C@H](c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate?

The InChIKey is VMNMLKZLBCVFPA-FKGWDIRBSA-N. The full InChI is InChI=1S/C35H31F6NO4/c1-23(26-17-28(34(36,37)38)19-29(18-26)35(39,40)41)46-22-33(27-15-9-4-10-16-27)31(43)20-30(25-13-7-3-8-14-25)42(33)32(44)45-21-24-11-5-2-6-12-24/h2-19,23,30-31,43H,20-22H2,1H3/t23-,30-,31?,33-/m1/s1.

What are the key properties of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate?

benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate has a molecular weight of 643.62 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-hydroxy-2,5-diphenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).