N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

C13H10ClF3N2O2 — CID 90129354

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-7-9(6-19-21-7)12(20)18-5-8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20)
InChIKeyXIWGGPQCXPSSLK-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.59
Rot. Bonds3

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 90129354) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID90129354
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-7-9(6-19-21-7)12(20)18-5-8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20)
InChIKeyXIWGGPQCXPSSLK-UHFFFAOYSA-N
XLogP3.59
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 90129354) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XIWGGPQCXPSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-7-9(6-19-21-7)12(20)18-5-8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 318.68 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90129354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).