2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H13Cl2F3N4O — CID 10478467

IUPAC2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H13Cl2F3N4O/c20-12-6-4-11(5-7-12)9-25-17(29)15-10-26-18(28-16(15)19(22,23)24)27-14-3-1-2-13(21)8-14/h1-8,10H,9H2,(H,25,29)(H,26,27,28)
InChIKeyZFDKSFGRFWYNSB-UHFFFAOYSA-N
MW441.24 g/mol
LogP5.48
Rot. Bonds5

About 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10478467) has the molecular formula C19H13Cl2F3N4O and a molecular weight of 441.24 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10478467
Molecular FormulaC19H13Cl2F3N4O
Molecular Weight441.24 g/mol
Exact Mass440.04
IUPAC Name2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H13Cl2F3N4O/c20-12-6-4-11(5-7-12)9-25-17(29)15-10-26-18(28-16(15)19(22,23)24)27-14-3-1-2-13(21)8-14/h1-8,10H,9H2,(H,25,29)(H,26,27,28)
InChIKeyZFDKSFGRFWYNSB-UHFFFAOYSA-N
XLogP5.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

GW842166
CID 10253143
N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 9910975
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
N-(3-chloro-2-methylphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899661
2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780275
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-cyanobenzylamide
CID 10002881
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-fluorobenzylamide
CID 10025406
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclobutylmethyl)amide
CID 10045603
2-(3,5-dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10049358

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10478467) is 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ZFDKSFGRFWYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O/c20-12-6-4-11(5-7-12)9-25-17(29)15-10-26-18(28-16(15)19(22,23)24)27-14-3-1-2-13(21)8-14/h1-8,10H,9H2,(H,25,29)(H,26,27,28).
What are the key properties of 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 441.24 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10478467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).