3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

C28H35F3N4O3 — CID 67434013

About 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 67434013) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 67434013
• Molecular Formula: C28H35F3N4O3
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CN1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1)C(=O)O
• InChI: InChI=1S/C28H35F3N4O3/c1-27(2,26(37)38)17-33-14-11-19(12-15-33)35-24(18-9-10-18)21(16-32-35)25(36)34-13-5-8-23(34)20-6-3-4-7-22(20)28(29,30)31/h3-4,6-7,16,18-19,23H,5,8-15,17H2,1-2H3,(H,37,38)
• InChIKey: BSXQZUCRZMOFRI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 67434013) is 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1)C(=O)O.

What is the InChIKey of 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is BSXQZUCRZMOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-27(2,26(37)38)17-33-14-11-19(12-15-33)35-24(18-9-10-18)21(16-32-35)25(36)34-13-5-8-23(34)20-6-3-4-7-22(20)28(29,30)31/h3-4,6-7,16,18-19,23H,5,8-15,17H2,1-2H3,(H,37,38).

What are the key properties of 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 532.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).