5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

C13H9ClF3N3O — CID 99839945

IUPAC5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(c1ncncc1Cl)N(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H9ClF3N3O/c14-10-5-18-7-19-12(10)13(21)20(6-11(16)17)9-3-1-8(15)2-4-9/h1-5,7,11H,6H2
InChIKeyKIDQHHLFXJJGBT-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 99839945) has the molecular formula C13H9ClF3N3O and a molecular weight of 315.68 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID99839945
Molecular FormulaC13H9ClF3N3O
Molecular Weight315.68 g/mol
Exact Mass315.04
IUPAC Name5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(c1ncncc1Cl)N(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H9ClF3N3O/c14-10-5-18-7-19-12(10)13(21)20(6-11(16)17)9-3-1-8(15)2-4-9/h1-5,7,11H,6H2
InChIKeyKIDQHHLFXJJGBT-UHFFFAOYSA-N
XLogP3.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (CID 99839945) is 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is O=C(c1ncncc1Cl)N(CC(F)F)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is KIDQHHLFXJJGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O/c14-10-5-18-7-19-12(10)13(21)20(6-11(16)17)9-3-1-8(15)2-4-9/h1-5,7,11H,6H2.
What are the key properties of 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 315.68 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 99839945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).