1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H22F4N4O — CID 112821467

About 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112821467) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 112821467
• Molecular Formula: C23H22F4N4O
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(Nc1cccc(CN2CCCCC2)c1)c1cnn(-c2ccccc2F)c1C(F)(F)F
• InChI: InChI=1S/C23H22F4N4O/c24-19-9-2-3-10-20(19)31-21(23(25,26)27)18(14-28-31)22(32)29-17-8-6-7-16(13-17)15-30-11-4-1-5-12-30/h2-3,6-10,13-14H,1,4-5,11-12,15H2,(H,29,32)
• InChIKey: MCXNHBGECNNZGU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112821467) is 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cccc(CN2CCCCC2)c1)c1cnn(-c2ccccc2F)c1C(F)(F)F.

What is the InChIKey of 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is MCXNHBGECNNZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O/c24-19-9-2-3-10-20(19)31-21(23(25,26)27)18(14-28-31)22(32)29-17-8-6-7-16(13-17)15-30-11-4-1-5-12-30/h2-3,6-10,13-14H,1,4-5,11-12,15H2,(H,29,32).

What are the key properties of 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112821467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).