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

C22H22ClF3N4O3 — CID 69397297

IUPACN-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C22H22ClF3N4O3/c1-2-3-9-27-19(31)14-5-8-18(28-13-14)29-10-4-11-30(21(29)33)20(32)16-7-6-15(23)12-17(16)22(24,25)26/h5-8,12-13H,2-4,9-11H2,1H3,(H,27,31)
InChIKeyROEGYYKQOUXHMW-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.76
Rot. Bonds6

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

N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide (PubChem CID 69397297) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide
PubChem CID69397297
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC NameN-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C22H22ClF3N4O3/c1-2-3-9-27-19(31)14-5-8-18(28-13-14)29-10-4-11-30(21(29)33)20(32)16-7-6-15(23)12-17(16)22(24,25)26/h5-8,12-13H,2-4,9-11H2,1H3,(H,27,31)
InChIKeyROEGYYKQOUXHMW-UHFFFAOYSA-N
XLogP4.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 69399512
N-propyl-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
CID 69399821
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275
N-butyl-4-[4-chloro-2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109202636
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152592
N-propyl-6-[3-[2-(trifluoromethyl)benzoyl]-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide
CID 69399822
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
N-ethyl-6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
CID 69399829

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide (CID 69397297) is N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide is CCCCNC(=O)c1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C2=O)nc1.
What is the InChIKey of N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The InChIKey is ROEGYYKQOUXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-2-3-9-27-19(31)14-5-8-18(28-13-14)29-10-4-11-30(21(29)33)20(32)16-7-6-15(23)12-17(16)22(24,25)26/h5-8,12-13H,2-4,9-11H2,1H3,(H,27,31).
What are the key properties of N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide?
N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[3-[4-chloro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 69397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).