1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C25H25F3N4O2 — CID 53204165

IUPAC1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C25H25F3N4O2/c26-25(27,28)22-11-5-4-9-19(22)14-29-24(34)20-10-6-12-31(17-20)21-13-23(33)32(30-15-21)16-18-7-2-1-3-8-18/h1-5,7-9,11,13,15,20H,6,10,12,14,16-17H2,(H,29,34)
InChIKeyGXLLBMHKZJGXRA-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.84
Rot. Bonds6

About 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 53204165) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID53204165
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C25H25F3N4O2/c26-25(27,28)22-11-5-4-9-19(22)14-29-24(34)20-10-6-12-31(17-20)21-13-23(33)32(30-15-21)16-18-7-2-1-3-8-18/h1-5,7-9,11,13,15,20H,6,10,12,14,16-17H2,(H,29,34)
InChIKeyGXLLBMHKZJGXRA-UHFFFAOYSA-N
XLogP3.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 53204165) is 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccccc1C(F)(F)F)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1.
What is the InChIKey of 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GXLLBMHKZJGXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c26-25(27,28)22-11-5-4-9-19(22)14-29-24(34)20-10-6-12-31(17-20)21-13-23(33)32(30-15-21)16-18-7-2-1-3-8-18/h1-5,7-9,11,13,15,20H,6,10,12,14,16-17H2,(H,29,34).
What are the key properties of 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53204165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).