1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C35H41F3N4O4 — CID 149090155

About 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 149090155) has the molecular formula C35H41F3N4O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 149090155
• Molecular Formula: C35H41F3N4O4
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.31
• IUPAC Name: 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C3CCC3)C[C@H]2C(=O)N2C[C@H](CC#N)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)cc1
• InChI: InChI=1S/C35H41F3N4O4/c1-46-27-8-5-22(6-9-27)29-19-41(26-3-2-4-26)21-31(29)33(43)42-18-24(11-14-39)30(20-42)28-10-7-25(35(36,37)38)17-32(28)40-15-12-23(13-16-40)34(44)45/h5-10,17,23-24,26,29-31H,2-4,11-13,15-16,18-21H2,1H3,(H,44,45)/t24-,29-,30-,31+/m0/s1
• InChIKey: QSAHAYRJJQZUKA-QOTGBRPGSA-N
• XLogP: 5.74
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 149090155) is 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C3CCC3)C[C@H]2C(=O)N2C[C@H](CC#N)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)cc1.

What is the InChIKey of 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is QSAHAYRJJQZUKA-QOTGBRPGSA-N. The full InChI is InChI=1S/C35H41F3N4O4/c1-46-27-8-5-22(6-9-27)29-19-41(26-3-2-4-26)21-31(29)33(43)42-18-24(11-14-39)30(20-42)28-10-7-25(35(36,37)38)17-32(28)40-15-12-23(13-16-40)34(44)45/h5-10,17,23-24,26,29-31H,2-4,11-13,15-16,18-21H2,1H3,(H,44,45)/t24-,29-,30-,31+/m0/s1.

What are the key properties of 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 638.73 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 149090155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).