N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H14ClF3N4O — CID 10024336

IUPACN-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(Nc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O/c20-13-6-8-14(9-7-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27)
InChIKeyWHAOAQNRSCUMBZ-UHFFFAOYSA-N
MW406.80 g/mol
LogP4.82
Rot. Bonds5

About N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10024336) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10024336
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC NameN-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(Nc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O/c20-13-6-8-14(9-7-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27)
InChIKeyWHAOAQNRSCUMBZ-UHFFFAOYSA-N
XLogP4.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10024336) is N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(Nc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WHAOAQNRSCUMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c20-13-6-8-14(9-7-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27).
What are the key properties of N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 406.80 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10024336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).