6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide

C25H27ClF4N4O3 — CID 69398533

IUPAC6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide
SMILESCC(C)CC(C)CNC(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C25H27ClF4N4O3/c1-14(2)9-15(3)12-32-22(35)16-5-6-20(31-13-16)33-7-4-8-34(24(33)37)23(36)18-10-17(26)11-19(27)21(18)25(28,29)30/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,32,35)
InChIKeyPHVVYULISFABFG-UHFFFAOYSA-N
MW542.96 g/mol
LogP5.78
Rot. Bonds7

About 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide

6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide (PubChem CID 69398533) has the molecular formula C25H27ClF4N4O3 and a molecular weight of 542.96 g/mol. Its IUPAC name is 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide
PubChem CID69398533
Molecular FormulaC25H27ClF4N4O3
Molecular Weight542.96 g/mol
Exact Mass542.17
IUPAC Name6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide
SMILESCC(C)CC(C)CNC(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C25H27ClF4N4O3/c1-14(2)9-15(3)12-32-22(35)16-5-6-20(31-13-16)33-7-4-8-34(24(33)37)23(36)18-10-17(26)11-19(27)21(18)25(28,29)30/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,32,35)
InChIKeyPHVVYULISFABFG-UHFFFAOYSA-N
XLogP5.78
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide
CID 69397297
6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 69399512
6-(azepan-1-yl)-N-(4-hydroxy-2-methylpentyl)pyridine-3-carboxamide
CID 111447123
6-[4-chloro-2-(trifluoromethyl)anilino]-N-(2-methylpropyl)pyridine-3-carboxamide
CID 109151940
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-3-carboxamide
CID 109151896
N-(3-amino-2-methylpropyl)-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 119996255
6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 69400195
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 24989747
5-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55879759
N-[(2R)-2-(ethylamino)propyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 120652401
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152592
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide (CID 69398533) is 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide is CC(C)CC(C)CNC(=O)c1ccc(N2CCCN(C(=O)c3cc(Cl)cc(F)c3C(F)(F)F)C2=O)nc1.
What is the InChIKey of 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide?
The InChIKey is PHVVYULISFABFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N4O3/c1-14(2)9-15(3)12-32-22(35)16-5-6-20(31-13-16)33-7-4-8-34(24(33)37)23(36)18-10-17(26)11-19(27)21(18)25(28,29)30/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,32,35).
What are the key properties of 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide?
6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide has a molecular weight of 542.96 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-chloro-3-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-(2,4-dimethylpentyl)pyridine-3-carboxamide is sourced from PubChem (CID 69398533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).