1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H40F4N4O4 — CID 130186936

About 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130186936) has the molecular formula C36H40F4N4O4 and a molecular weight of 668.73 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130186936
• Molecular Formula: C36H40F4N4O4
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.30
• IUPAC Name: 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CC[C@H]1CN(C(=O)[C@]2(F)CN(c3cccnc3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C36H40F4N4O4/c1-3-23-19-43(20-30(23)29-11-8-26(36(38,39)40)17-32(29)42-15-12-25(13-16-42)33(45)46)34(47)35(37)22-44(27-5-4-14-41-18-27)21-31(35)24-6-9-28(48-2)10-7-24/h4-11,14,17-18,23,25,30-31H,3,12-13,15-16,19-22H2,1-2H3,(H,45,46)/t23-,30-,31-,35-/m0/s1
• InChIKey: GSVAWEDEQSADJO-WAIHLJACSA-N
• XLogP: 6.37
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130186936) is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC[C@H]1CN(C(=O)[C@]2(F)CN(c3cccnc3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

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

The InChIKey is GSVAWEDEQSADJO-WAIHLJACSA-N. The full InChI is InChI=1S/C36H40F4N4O4/c1-3-23-19-43(20-30(23)29-11-8-26(36(38,39)40)17-32(29)42-15-12-25(13-16-42)33(45)46)34(47)35(37)22-44(27-5-4-14-41-18-27)21-31(35)24-6-9-28(48-2)10-7-24/h4-11,14,17-18,23,25,30-31H,3,12-13,15-16,19-22H2,1-2H3,(H,45,46)/t23-,30-,31-,35-/m0/s1.

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

1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 668.73 g/mol, XLogP of 6.37, 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-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130186936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).