2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C12H4Cl4F3N3O — CID 10549239

IUPAC2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H4Cl4F3N3O/c13-6-1-4(2-7(14)8(6)15)21-10(23)5-3-20-11(16)22-9(5)12(17,18)19/h1-3H,(H,21,23)
InChIKeySVKUGLALKUKGHJ-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.36
Rot. Bonds2

About 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10549239) has the molecular formula C12H4Cl4F3N3O and a molecular weight of 404.99 g/mol. Its IUPAC name is 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10549239
Molecular FormulaC12H4Cl4F3N3O
Molecular Weight404.99 g/mol
Exact Mass402.91
IUPAC Name2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H4Cl4F3N3O/c13-6-1-4(2-7(14)8(6)15)21-10(23)5-3-20-11(16)22-9(5)12(17,18)19/h1-3H,(H,21,23)
InChIKeySVKUGLALKUKGHJ-UHFFFAOYSA-N
XLogP5.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899656
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-(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
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acidcyclopentylmethylamide
CID 10318708
2-(3,4-Dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid (tetrahydro-pyran-4-ylmethyl)-amide
CID 10343679
2-(2,3-dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10343680
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10549239) is 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is SVKUGLALKUKGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4F3N3O/c13-6-1-4(2-7(14)8(6)15)21-10(23)5-3-20-11(16)22-9(5)12(17,18)19/h1-3H,(H,21,23).
What are the key properties of 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 404.99 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10549239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).