N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide

C25H25ClF3N5O — CID 71200381

About N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide

N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 71200381) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide
• PubChem CID: 71200381
• Molecular Formula: C25H25ClF3N5O
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NC1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(C(F)(F)F)cc3)nn2)CC1
• InChI: InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)31-18-8-11-34(12-9-18)22-13-20(19-7-10-30-14-21(19)26)23(33-32-22)16-3-5-17(6-4-16)25(27,28)29/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,31,35)
• InChIKey: LOWPQLORNNNYSC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide (CID 71200381) is N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(C(F)(F)F)cc3)nn2)CC1.

What is the InChIKey of N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide?

The InChIKey is LOWPQLORNNNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)31-18-8-11-34(12-9-18)22-13-20(19-7-10-30-14-21(19)26)23(33-32-22)16-3-5-17(6-4-16)25(27,28)29/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,31,35).

What are the key properties of N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide?

N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 503.96 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 71200381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).