N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

C22H19ClF3N5O — CID 121071029

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 121071029) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
• PubChem CID: 121071029
• Molecular Formula: C22H19ClF3N5O
• Molecular Weight: 461.88 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCCN(c2ccc(-c3cccnc3)nn2)C1
• InChI: InChI=1S/C22H19ClF3N5O/c23-17-6-5-16(22(24,25)26)11-19(17)28-21(32)15-4-2-10-31(13-15)20-8-7-18(29-30-20)14-3-1-9-27-12-14/h1,3,5-9,11-12,15H,2,4,10,13H2,(H,28,32)
• InChIKey: PXFJUKJXLWJACJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.88
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 121071029) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCCN(c2ccc(-c3cccnc3)nn2)C1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?

The InChIKey is PXFJUKJXLWJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-17-6-5-16(22(24,25)26)11-19(17)28-21(32)15-4-2-10-31(13-15)20-8-7-18(29-30-20)14-3-1-9-27-12-14/h1,3,5-9,11-12,15H,2,4,10,13H2,(H,28,32).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 121071029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).