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

C31H35Cl2F4N5O2 — CID 163396761

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

1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 163396761) has the molecular formula C31H35Cl2F4N5O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• PubChem CID: 163396761
• Molecular Formula: C31H35Cl2F4N5O2
• Molecular Weight: 656.55 g/mol
• Exact Mass: 655.21
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC(F)(F)C5)CC4)cc3)C2)c1C(F)F
• InChI: InChI=1S/C31H34ClF4N5O2.ClH/c32-22-5-8-25(21-3-6-23(7-4-21)39-12-10-38(11-13-39)18-20-15-31(35,36)16-20)27(14-22)40-9-1-2-24(19-40)41-28(29(33)34)26(17-37-41)30(42)43;/h3-8,14,17,20,24,29H,1-2,9-13,15-16,18-19H2,(H,42,43);1H
• InChIKey: NXEFRYIILRMRJD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.55
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (CID 163396761) is 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-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-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC(F)(F)C5)CC4)cc3)C2)c1C(F)F.

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

The InChIKey is NXEFRYIILRMRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF4N5O2.ClH/c32-22-5-8-25(21-3-6-23(7-4-21)39-12-10-38(11-13-39)18-20-15-31(35,36)16-20)27(14-22)40-9-1-2-24(19-40)41-28(29(33)34)26(17-37-41)30(42)43;/h3-8,14,17,20,24,29H,1-2,9-13,15-16,18-19H2,(H,42,43);1H.

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

1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 656.55 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 163396761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).