2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H12Cl2F4N4O — CID 10321947

IUPAC2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F4N4O/c20-11-3-6-15(14(21)7-11)28-18-27-9-13(16(29-18)19(23,24)25)17(30)26-8-10-1-4-12(22)5-2-10/h1-7,9H,8H2,(H,26,30)(H,27,28,29)
InChIKeyGCKGHNBQXAQADG-UHFFFAOYSA-N
MW459.23 g/mol
LogP5.61
Rot. Bonds5

About 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10321947) has the molecular formula C19H12Cl2F4N4O and a molecular weight of 459.23 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10321947
Molecular FormulaC19H12Cl2F4N4O
Molecular Weight459.23 g/mol
Exact Mass458.03
IUPAC Name2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F4N4O/c20-11-3-6-15(14(21)7-11)28-18-27-9-13(16(29-18)19(23,24)25)17(30)26-8-10-1-4-12(22)5-2-10/h1-7,9H,8H2,(H,26,30)(H,27,28,29)
InChIKeyGCKGHNBQXAQADG-UHFFFAOYSA-N
XLogP5.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.23
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10094871
2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10344217
2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
6-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 10342262
[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68619663
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
2-amino-5-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 16792678

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10321947) is 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccc(F)cc1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GCKGHNBQXAQADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F4N4O/c20-11-3-6-15(14(21)7-11)28-18-27-9-13(16(29-18)19(23,24)25)17(30)26-8-10-1-4-12(22)5-2-10/h1-7,9H,8H2,(H,26,30)(H,27,28,29).
What are the key properties of 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 459.23 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).