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

C30H25ClF6N4O3 — CID 59451989

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

1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59451989) has the molecular formula C30H25ClF6N4O3 and a molecular weight of 639.00 g/mol. Its IUPAC name is 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 59451989
• Molecular Formula: C30H25ClF6N4O3
• Molecular Weight: 639.00 g/mol
• Exact Mass: 638.15
• IUPAC Name: 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cccc(Cl)c3OCc3ccc(C4CCCN(CC(F)(F)F)C4)cc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C30H25ClF6N4O3/c31-23-6-1-5-21(24-7-2-8-25(39-24)41-27(30(35,36)37)22(14-38-41)28(42)43)26(23)44-16-18-9-11-19(12-10-18)20-4-3-13-40(15-20)17-29(32,33)34/h1-2,5-12,14,20H,3-4,13,15-17H2,(H,42,43)
• InChIKey: PVNGPZOARHHEFL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 80.48 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	639.00
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59451989) is 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc(Cl)c3OCc3ccc(C4CCCN(CC(F)(F)F)C4)cc3)n2)c1C(F)(F)F.

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

The InChIKey is PVNGPZOARHHEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF6N4O3/c31-23-6-1-5-21(24-7-2-8-25(39-24)41-27(30(35,36)37)22(14-38-41)28(42)43)26(23)44-16-18-9-11-19(12-10-18)20-4-3-13-40(15-20)17-29(32,33)34/h1-2,5-12,14,20H,3-4,13,15-17H2,(H,42,43).

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

1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 639.00 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-chloro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).