1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C27H36F3N3O3 — CID 155199171

About 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 155199171) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 155199171
• Molecular Formula: C27H36F3N3O3
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.27
• IUPAC Name: 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)C3CCN(C4CCCC4)C3)C2)CC1
• InChI: InChI=1S/C27H36F3N3O3/c28-27(29,30)21-5-6-23(24(15-21)31-11-7-18(8-12-31)26(35)36)19-9-14-33(16-19)25(34)20-10-13-32(17-20)22-3-1-2-4-22/h5-6,15,18-20,22H,1-4,7-14,16-17H2,(H,35,36)
• InChIKey: DZDWUCQTOFQGKO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 155199171) is 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)C3CCN(C4CCCC4)C3)C2)CC1.

What is the InChIKey of 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is DZDWUCQTOFQGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3/c28-27(29,30)21-5-6-23(24(15-21)31-11-7-18(8-12-31)26(35)36)19-9-14-33(16-19)25(34)20-10-13-32(17-20)22-3-1-2-4-22/h5-6,15,18-20,22H,1-4,7-14,16-17H2,(H,35,36).

What are the key properties of 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 507.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).