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

C19H12Cl2F4N4O — CID 10321948

IUPAC2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F4N4O/c20-11-2-1-3-13(6-11)28-18-27-9-14(16(29-18)19(23,24)25)17(30)26-8-10-4-5-12(22)7-15(10)21/h1-7,9H,8H2,(H,26,30)(H,27,28,29)
InChIKeyDZFUEEGTJHAROW-UHFFFAOYSA-N
MW459.23 g/mol
LogP5.61
Rot. Bonds5

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

2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10321948) has the molecular formula C19H12Cl2F4N4O and a molecular weight of 459.23 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10321948
Molecular FormulaC19H12Cl2F4N4O
Molecular Weight459.23 g/mol
Exact Mass458.03
IUPAC Name2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F4N4O/c20-11-2-1-3-13(6-11)28-18-27-9-14(16(29-18)19(23,24)25)17(30)26-8-10-4-5-12(22)7-15(10)21/h1-7,9H,8H2,(H,26,30)(H,27,28,29)
InChIKeyDZFUEEGTJHAROW-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-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
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-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 58168920
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
6-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 10342262
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
2-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257438
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
N-(3-chlorophenyl)-5-[(dimethylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 11509091
1-[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 59825980

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10321948) is 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccc(F)cc1Cl)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is DZFUEEGTJHAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F4N4O/c20-11-2-1-3-13(6-11)28-18-27-9-14(16(29-18)19(23,24)25)17(30)26-8-10-4-5-12(22)7-15(10)21/h1-7,9H,8H2,(H,26,30)(H,27,28,29).
What are the key properties of 2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-[(2-chloro-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-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10321948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).