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

C31H41ClF3N5O3 — CID 15947368

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

2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 15947368) has the molecular formula C31H41ClF3N5O3 and a molecular weight of 624.15 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;hydrochloride.

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;hydrochloride
• PubChem CID: 15947368
• Molecular Formula: C31H41ClF3N5O3
• Molecular Weight: 624.15 g/mol
• Exact Mass: 623.29
• IUPAC Name: 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
• SMILES: Cl.O=C(OCCN1CCCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C31H40F3N5O3.ClH/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;1H/t23-;/m1./s1
• InChIKey: IFMJYIYDQPOAEB-GNAFDRTKSA-N
• XLogP: 6.09
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.15
LogP ≤ 5	6.09
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;hydrochloride?

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;hydrochloride (CID 15947368) is 2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride.

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;hydrochloride?

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;hydrochloride is Cl.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;hydrochloride?

The InChIKey is IFMJYIYDQPOAEB-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H40F3N5O3.ClH/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;1H/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;hydrochloride?

2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 624.15 g/mol, XLogP of 6.09, 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;hydrochloride is sourced from PubChem (CID 15947368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).