6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide

C21H20F4N4O3 — CID 69399512

IUPAC6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3cc(F)ccc3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C21H20F4N4O3/c1-12(2)27-18(30)13-4-7-17(26-11-13)28-8-3-9-29(20(28)32)19(31)15-10-14(22)5-6-16(15)21(23,24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,27,30)
InChIKeyRVGVKZMLKMFUDY-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.85
Rot. Bonds4

About 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide

6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 69399512) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID69399512
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Name6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3cc(F)ccc3C(F)(F)F)C2=O)nc1
InChIInChI=1S/C21H20F4N4O3/c1-12(2)27-18(30)13-4-7-17(26-11-13)28-8-3-9-29(20(28)32)19(31)15-10-14(22)5-6-16(15)21(23,24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,27,30)
InChIKeyRVGVKZMLKMFUDY-UHFFFAOYSA-N
XLogP3.85
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 69399512) is 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3cc(F)ccc3C(F)(F)F)C2=O)nc1.
What is the InChIKey of 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is RVGVKZMLKMFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-12(2)27-18(30)13-4-7-17(26-11-13)28-8-3-9-29(20(28)32)19(31)15-10-14(22)5-6-16(15)21(23,24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,27,30).
What are the key properties of 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-fluoro-2-(trifluoromethyl)benzoyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 69399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).