3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid

C26H31F5N4O3 — CID 147839972

About 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid (PubChem CID 147839972) has the molecular formula C26H31F5N4O3 and a molecular weight of 542.55 g/mol. Its IUPAC name is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid
• PubChem CID: 147839972
• Molecular Formula: C26H31F5N4O3
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.23
• IUPAC Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid
• SMILES: O=C(O)CC(CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
• InChI: InChI=1S/C26H31F5N4O3/c27-25(28)11-5-12-34(16-25)13-10-17(14-23(36)37)32-24(38)21-15-22(35(33-21)18-6-1-2-7-18)19-8-3-4-9-20(19)26(29,30)31/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,32,38)(H,36,37)
• InChIKey: HSTYVOXQTWCRDM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid?

The IUPAC name of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid (CID 147839972) is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid.

What is the SMILES notation for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid?

The canonical SMILES for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid is O=C(O)CC(CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.

What is the InChIKey of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid?

The InChIKey is HSTYVOXQTWCRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N4O3/c27-25(28)11-5-12-34(16-25)13-10-17(14-23(36)37)32-24(38)21-15-22(35(33-21)18-6-1-2-7-18)19-8-3-4-9-20(19)26(29,30)31/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,32,38)(H,36,37).

What are the key properties of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid?

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid has a molecular weight of 542.55 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 147839972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).