2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C12H7ClF3N3O — CID 2780311

IUPAC2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O/c13-11-17-6-8(9(19-11)12(14,15)16)10(20)18-7-4-2-1-3-5-7/h1-6H,(H,18,20)
InChIKeyJLOWJSCEKDRUFL-UHFFFAOYSA-N
MW301.66 g/mol
LogP3.40
Rot. Bonds2

About 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 2780311) has the molecular formula C12H7ClF3N3O and a molecular weight of 301.66 g/mol. Its IUPAC name is 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID2780311
Molecular FormulaC12H7ClF3N3O
Molecular Weight301.66 g/mol
Exact Mass301.02
IUPAC Name2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O/c13-11-17-6-8(9(19-11)12(14,15)16)10(20)18-7-4-2-1-3-5-7/h1-6H,(H,18,20)
InChIKeyJLOWJSCEKDRUFL-UHFFFAOYSA-N
XLogP3.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 2780311) is 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JLOWJSCEKDRUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O/c13-11-17-6-8(9(19-11)12(14,15)16)10(20)18-7-4-2-1-3-5-7/h1-6H,(H,18,20).
What are the key properties of 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 301.66 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 2780311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).