N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C18H12ClF3N4O2 — CID 155464613

IUPACN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ncccn1)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H12ClF3N4O2/c19-11-4-2-10(3-5-11)14(15-23-8-1-9-24-15)26-17(28)12-6-7-13(18(20,21)22)25-16(12)27/h1-9,14H,(H,25,27)(H,26,28)
InChIKeyNJRNIVDHYSQCJK-UHFFFAOYSA-N
MW408.77 g/mol
LogP3.36
Rot. Bonds4

About N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464613) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464613
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC NameN-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ncccn1)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H12ClF3N4O2/c19-11-4-2-10(3-5-11)14(15-23-8-1-9-24-15)26-17(28)12-6-7-13(18(20,21)22)25-16(12)27/h1-9,14H,(H,25,27)(H,26,28)
InChIKeyNJRNIVDHYSQCJK-UHFFFAOYSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464613) is N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC(c1ccc(Cl)cc1)c1ncccn1)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is NJRNIVDHYSQCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-11-4-2-10(3-5-11)14(15-23-8-1-9-24-15)26-17(28)12-6-7-13(18(20,21)22)25-16(12)27/h1-9,14H,(H,25,27)(H,26,28).
What are the key properties of N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 408.77 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyrimidin-2-ylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).