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

C29H23ClF6N4O2 — CID 57331443

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

1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331443) has the molecular formula C29H23ClF6N4O2 and a molecular weight of 608.97 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 57331443
• Molecular Formula: C29H23ClF6N4O2
• Molecular Weight: 608.97 g/mol
• Exact Mass: 608.14
• IUPAC Name: 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cc(Cl)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C29H23ClF6N4O2/c30-20-8-9-21(19-6-4-17(5-7-19)18-10-12-39(13-11-18)16-28(31,32)33)22(14-20)24-2-1-3-25(38-24)40-26(29(34,35)36)23(15-37-40)27(41)42/h1-9,14-15,18H,10-13,16H2,(H,41,42)
• InChIKey: ZELRQSYRMDPSDS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.97
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331443) is 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(Cl)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F.

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

The InChIKey is ZELRQSYRMDPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF6N4O2/c30-20-8-9-21(19-6-4-17(5-7-19)18-10-12-39(13-11-18)16-28(31,32)33)22(14-20)24-2-1-3-25(38-24)40-26(29(34,35)36)23(15-37-40)27(41)42/h1-9,14-15,18H,10-13,16H2,(H,41,42).

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

1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 608.97 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).