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

C19H13ClF4N4O — CID 10025406

IUPAC2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H13ClF4N4O/c20-12-2-1-3-14(8-12)27-18-26-10-15(16(28-18)19(22,23)24)17(29)25-9-11-4-6-13(21)7-5-11/h1-8,10H,9H2,(H,25,29)(H,26,27,28)
InChIKeyXHWIJMYLOJKSST-UHFFFAOYSA-N
MW424.79 g/mol
LogP4.96
Rot. Bonds5

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

2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10025406) has the molecular formula C19H13ClF4N4O and a molecular weight of 424.79 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10025406
Molecular FormulaC19H13ClF4N4O
Molecular Weight424.79 g/mol
Exact Mass424.07
IUPAC Name2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C19H13ClF4N4O/c20-12-2-1-3-14(8-12)27-18-26-10-15(16(28-18)19(22,23)24)17(29)25-9-11-4-6-13(21)7-5-11/h1-8,10H,9H2,(H,25,29)(H,26,27,28)
InChIKeyXHWIJMYLOJKSST-UHFFFAOYSA-N
XLogP4.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10025406) is 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XHWIJMYLOJKSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N4O/c20-12-2-1-3-14(8-12)27-18-26-10-15(16(28-18)19(22,23)24)17(29)25-9-11-4-6-13(21)7-5-11/h1-8,10H,9H2,(H,25,29)(H,26,27,28).
What are the key properties of 2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 424.79 g/mol, XLogP of 4.96, 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-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).