1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C25H24ClF3N4O2 — CID 163396951

About 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396951) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 163396951
• Molecular Formula: C25H24ClF3N4O2
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc4c(c3)CCNC4)C2)c1C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N4O2/c26-18-5-6-20(16-3-4-17-12-30-8-7-15(17)10-16)22(11-18)32-9-1-2-19(14-32)33-23(25(27,28)29)21(13-31-33)24(34)35/h3-6,10-11,13,19,30H,1-2,7-9,12,14H2,(H,34,35)
• InChIKey: HHDOTLQISIIVHG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163396951) is 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc4c(c3)CCNC4)C2)c1C(F)(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is HHDOTLQISIIVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c26-18-5-6-20(16-3-4-17-12-30-8-7-15(17)10-16)22(11-18)32-9-1-2-19(14-32)33-23(25(27,28)29)21(13-31-33)24(34)35/h3-6,10-11,13,19,30H,1-2,7-9,12,14H2,(H,34,35).

What are the key properties of 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 504.94 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).