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

C29H35F3N4O4 — CID 58838406

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

4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 58838406) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 58838406
• Molecular Formula: C29H35F3N4O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)(CC(=O)N1CCC(n2ncc(C(=O)N3CCC(c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1)C(=O)O
• InChI: InChI=1S/C29H35F3N4O4/c1-28(2,27(39)40)15-24(37)34-13-10-20(11-14-34)36-25(18-7-8-18)22(16-33-36)26(38)35-12-9-19(17-35)21-5-3-4-6-23(21)29(30,31)32/h3-6,16,18-20H,7-15,17H2,1-2H3,(H,39,40)
• InChIKey: MKJBHIGXSMSJLY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 58838406) is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)N1CCC(n2ncc(C(=O)N3CCC(c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1)C(=O)O.

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

The InChIKey is MKJBHIGXSMSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-28(2,27(39)40)15-24(37)34-13-10-20(11-14-34)36-25(18-7-8-18)22(16-33-36)26(38)35-12-9-19(17-35)21-5-3-4-6-23(21)29(30,31)32/h3-6,16,18-20H,7-15,17H2,1-2H3,(H,39,40).

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

4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 560.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 58838406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).