1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H45F4N3O4 — CID 126736886

About 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126736886) has the molecular formula C36H45F4N3O4 and a molecular weight of 659.77 g/mol. Its IUPAC name is 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 126736886
• Molecular Formula: C36H45F4N3O4
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.33
• IUPAC Name: 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C(C)(C)C2)cc1
• InChI: InChI=1S/C36H45F4N3O4/c1-34(2)21-43(20-30(34)28-13-10-25(36(38,39)40)18-31(28)41-16-14-24(15-17-41)32(44)45)33(46)35(37)22-42(26-6-4-5-7-26)19-29(35)23-8-11-27(47-3)12-9-23/h8-13,18,24,26,29-30H,4-7,14-17,19-22H2,1-3H3,(H,44,45)/t29-,30?,35-/m0/s1
• InChIKey: DDELVYBIJYNQMJ-MERIFDILSA-N
• XLogP: 6.72
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126736886) is 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C(C)(C)C2)cc1.

What is the InChIKey of 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is DDELVYBIJYNQMJ-MERIFDILSA-N. The full InChI is InChI=1S/C36H45F4N3O4/c1-34(2)21-43(20-30(34)28-13-10-25(36(38,39)40)18-31(28)41-16-14-24(15-17-41)32(44)45)33(46)35(37)22-42(26-6-4-5-7-26)19-29(35)23-8-11-27(47-3)12-9-23/h8-13,18,24,26,29-30H,4-7,14-17,19-22H2,1-3H3,(H,44,45)/t29-,30?,35-/m0/s1.

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

1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 659.77 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126736886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).