2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

C31H40F3N5O3 — CID 15947369

About 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 15947369) has the molecular formula C31H40F3N5O3 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 15947369
• Molecular Formula: C31H40F3N5O3
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.31
• IUPAC Name: 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: O=C(OCCN1CCCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C31H40F3N5O3/c32-31(33,34)27-7-3-2-6-25(27)23-10-15-38(21-23)29(40)26-20-35-39(28(26)22-8-9-22)24-11-16-37(17-12-24)30(41)42-19-18-36-13-4-1-5-14-36/h2-3,6-7,20,22-24H,1,4-5,8-19,21H2/t23-/m1/s1
• InChIKey: XRCHANPFPAJOHA-HSZRJFAPSA-N
• XLogP: 5.67
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 15947369) is 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is O=C(OCCN1CCCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

What is the InChIKey of 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is XRCHANPFPAJOHA-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40F3N5O3/c32-31(33,34)27-7-3-2-6-25(27)23-10-15-38(21-23)29(40)26-20-35-39(28(26)22-8-9-22)24-11-16-37(17-12-24)30(41)42-19-18-36-13-4-1-5-14-36/h2-3,6-7,20,22-24H,1,4-5,8-19,21H2/t23-/m1/s1.

What are the key properties of 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 587.69 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15947369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).