1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

C28H28Cl2F6N4O2 — CID 169225288

About 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 169225288) has the molecular formula C28H28Cl2F6N4O2 and a molecular weight of 637.45 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• PubChem CID: 169225288
• Molecular Formula: C28H28Cl2F6N4O2
• Molecular Weight: 637.45 g/mol
• Exact Mass: 636.15
• IUPAC Name: 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CN(CCC(F)(F)F)C4)cc3)C2)c1C(F)(F)F
• InChI: InChI=1S/C28H27ClF6N4O2.ClH/c29-20-7-8-22(18-5-3-17(4-6-18)19-14-37(15-19)11-9-27(30,31)32)24(12-20)38-10-1-2-21(16-38)39-25(28(33,34)35)23(13-36-39)26(40)41;/h3-8,12-13,19,21H,1-2,9-11,14-16H2,(H,40,41);1H
• InChIKey: PSKBLVROUFNENQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 61.60 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	637.45
LogP ≤ 5	7.54
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-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (CID 169225288) is 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CN(CCC(F)(F)F)C4)cc3)C2)c1C(F)(F)F.

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

The InChIKey is PSKBLVROUFNENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF6N4O2.ClH/c29-20-7-8-22(18-5-3-17(4-6-18)19-14-37(15-19)11-9-27(30,31)32)24(12-20)38-10-1-2-21(16-38)39-25(28(33,34)35)23(13-36-39)26(40)41;/h3-8,12-13,19,21H,1-2,9-11,14-16H2,(H,40,41);1H.

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

1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 637.45 g/mol, XLogP of 7.54, 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-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 169225288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).