ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate

C32H35F3N4O3 — CID 67435455

About ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate

ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 67435455) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
• PubChem CID: 67435455
• Molecular Formula: C32H35F3N4O3
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.27
• IUPAC Name: ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)cc1
• InChI: InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-11-13-23(14-12-22)37-18-15-24(16-19-37)39-29(21-9-10-21)26(20-36-39)30(40)38-17-5-8-28(38)25-6-3-4-7-27(25)32(33,34)35/h3-4,6-7,11-14,20-21,24,28H,2,5,8-10,15-19H2,1H3
• InChIKey: PCNXPWKIOURPDF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 67435455) is ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)cc1.

What is the InChIKey of ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate?

The InChIKey is PCNXPWKIOURPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-2-42-31(41)22-11-13-23(14-12-22)37-18-15-24(16-19-37)39-29(21-9-10-21)26(20-36-39)30(40)38-17-5-8-28(38)25-6-3-4-7-27(25)32(33,34)35/h3-4,6-7,11-14,20-21,24,28H,2,5,8-10,15-19H2,1H3.

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

ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 67435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).