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

C19H21F3N4O2 — CID 95115555

IUPAC(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCn1ncc(N2CCC[C@@H](C(=O)NCc3ccccc3C(F)(F)F)C2)cc1=O
InChIInChI=1S/C19H21F3N4O2/c1-25-17(27)9-15(11-24-25)26-8-4-6-14(12-26)18(28)23-10-13-5-2-3-7-16(13)19(20,21)22/h2-3,5,7,9,11,14H,4,6,8,10,12H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyWGLAIBKLVGQFNW-CQSZACIVSA-N
MW394.40 g/mol
LogP2.33
Rot. Bonds4

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

(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 95115555) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID95115555
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCn1ncc(N2CCC[C@@H](C(=O)NCc3ccccc3C(F)(F)F)C2)cc1=O
InChIInChI=1S/C19H21F3N4O2/c1-25-17(27)9-15(11-24-25)26-8-4-6-14(12-26)18(28)23-10-13-5-2-3-7-16(13)19(20,21)22/h2-3,5,7,9,11,14H,4,6,8,10,12H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyWGLAIBKLVGQFNW-CQSZACIVSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyrido[2,3-b]pyrazin-7-yl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 53165945
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115690
1-(1-methyl-6-oxopyridazin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 53203951
(3R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115725
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53203964
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95115628
(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115689
(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115704
(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115712
1-(1-methyl-6-oxopyridazin-4-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 53202097
(3R)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115412
(3S)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115413

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 95115555) is (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is Cn1ncc(N2CCC[C@@H](C(=O)NCc3ccccc3C(F)(F)F)C2)cc1=O.
What is the InChIKey of (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is WGLAIBKLVGQFNW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-25-17(27)9-15(11-24-25)26-8-4-6-14(12-26)18(28)23-10-13-5-2-3-7-16(13)19(20,21)22/h2-3,5,7,9,11,14H,4,6,8,10,12H2,1H3,(H,23,28)/t14-/m1/s1.
What are the key properties of (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95115555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).