2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C13H8ClF4N3O — CID 2780354

IUPAC2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O/c1-6-4-7(15)2-3-9(6)20-11(22)8-5-19-12(14)21-10(8)13(16,17)18/h2-5H,1H3,(H,20,22)
InChIKeyHOUVROVIYDHMMD-UHFFFAOYSA-N
MW333.67 g/mol
LogP3.85
Rot. Bonds2

About 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 2780354) has the molecular formula C13H8ClF4N3O and a molecular weight of 333.67 g/mol. Its IUPAC name is 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID2780354
Molecular FormulaC13H8ClF4N3O
Molecular Weight333.67 g/mol
Exact Mass333.03
IUPAC Name2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O/c1-6-4-7(15)2-3-9(6)20-11(22)8-5-19-12(14)21-10(8)13(16,17)18/h2-5H,1H3,(H,20,22)
InChIKeyHOUVROVIYDHMMD-UHFFFAOYSA-N
XLogP3.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-(4-fluoro-2-methylphenyl)pyridine-4-carboxamide
CID 114917077
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
2-chloro-N-ethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 87369005
2-bromo-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 9192994
6-amino-5-chloro-N-(4-fluoro-2-methylphenyl)pyridine-3-carboxamide
CID 62156604
4-ethyl-N-(4-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 20913801
N-(4-fluoro-2-methylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 35523427
3,4,5,6-tetrachloro-N-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 26239940
N-(4-fluoro-2-methylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642384
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 2736708
N-(4-fluoro-2-methylphenyl)quinoline-4-carboxamide
CID 78814142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 2780354) is 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1cc(F)ccc1NC(=O)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is HOUVROVIYDHMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O/c1-6-4-7(15)2-3-9(6)20-11(22)8-5-19-12(14)21-10(8)13(16,17)18/h2-5H,1H3,(H,20,22).
What are the key properties of 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 333.67 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 2780354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).