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

C27H33F5N4O3 — CID 129226633

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

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid (PubChem CID 129226633) has the molecular formula C27H33F5N4O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid.

Molecular Properties

• Compound Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid
• PubChem CID: 129226633
• Molecular Formula: C27H33F5N4O3
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid
• SMILES: CC(CC(CC(=O)O)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)N1CCCC(F)(F)C1
• InChI: InChI=1S/C27H33F5N4O3/c1-17(35-12-6-11-26(28,29)16-35)13-18(14-24(37)38)33-25(39)22-15-23(36(34-22)19-7-2-3-8-19)20-9-4-5-10-21(20)27(30,31)32/h4-5,9-10,15,17-19H,2-3,6-8,11-14,16H2,1H3,(H,33,39)(H,37,38)
• InChIKey: NHEKWMCQASFBQG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.77
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)hexanoic acid?

The IUPAC name of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid (CID 129226633) is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid.

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

The canonical SMILES for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid is CC(CC(CC(=O)O)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)N1CCCC(F)(F)C1.

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

The InChIKey is NHEKWMCQASFBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N4O3/c1-17(35-12-6-11-26(28,29)16-35)13-18(14-24(37)38)33-25(39)22-15-23(36(34-22)19-7-2-3-8-19)20-9-4-5-10-21(20)27(30,31)32/h4-5,9-10,15,17-19H,2-3,6-8,11-14,16H2,1H3,(H,33,39)(H,37,38).

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

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)hexanoic acid has a molecular weight of 556.58 g/mol, XLogP of 5.77, 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)hexanoic acid is sourced from PubChem (CID 129226633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).