1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

C31H34Cl2F2N4O3 — CID 163396839

About 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 163396839) has the molecular formula C31H34Cl2F2N4O3 and a molecular weight of 619.54 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• PubChem CID: 163396839
• Molecular Formula: C31H34Cl2F2N4O3
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.20
• IUPAC Name: 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)C2)c1C(F)F
• InChI: InChI=1S/C31H33ClF2N4O3.ClH/c32-23-9-10-25(21-5-3-19(4-6-21)20-11-14-36(15-12-20)30(39)22-7-8-22)27(16-23)37-13-1-2-24(18-37)38-28(29(33)34)26(17-35-38)31(40)41;/h3-6,9-10,16-17,20,22,24,29H,1-2,7-8,11-15,18H2,(H,40,41);1H
• InChIKey: LDHBTXYYENRZTM-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (CID 163396839) is 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)C2)c1C(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The InChIKey is LDHBTXYYENRZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N4O3.ClH/c32-23-9-10-25(21-5-3-19(4-6-21)20-11-14-36(15-12-20)30(39)22-7-8-22)27(16-23)37-13-1-2-24(18-37)38-28(29(33)34)26(17-35-38)31(40)41;/h3-6,9-10,16-17,20,22,24,29H,1-2,7-8,11-15,18H2,(H,40,41);1H.

What are the key properties of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 619.54 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 163396839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).