N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide

C22H15F4N3O2 — CID 143942300

IUPACN-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cccc3oc(-c4cc(F)ccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C22H15F4N3O2/c1-2-13-5-3-8-18(27-13)28-20(30)14-6-4-7-17-19(14)29-21(31-17)15-11-12(23)9-10-16(15)22(24,25)26/h3-11H,2H2,1H3,(H,27,28,30)
InChIKeyGDLVIOQGIXKXEC-UHFFFAOYSA-N
MW429.37 g/mol
LogP5.86
Rot. Bonds4

About N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide

N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide (PubChem CID 143942300) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
PubChem CID143942300
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC NameN-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cccc3oc(-c4cc(F)ccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C22H15F4N3O2/c1-2-13-5-3-8-18(27-13)28-20(30)14-6-4-7-17-19(14)29-21(31-17)15-11-12(23)9-10-16(15)22(24,25)26/h3-11H,2H2,1H3,(H,27,28,30)
InChIKeyGDLVIOQGIXKXEC-UHFFFAOYSA-N
XLogP5.86
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide (CID 143942300) is N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide is CCc1cccc(NC(=O)c2cccc3oc(-c4cc(F)ccc4C(F)(F)F)nc23)n1.
What is the InChIKey of N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is GDLVIOQGIXKXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c1-2-13-5-3-8-18(27-13)28-20(30)14-6-4-7-17-19(14)29-21(31-17)15-11-12(23)9-10-16(15)22(24,25)26/h3-11H,2H2,1H3,(H,27,28,30).
What are the key properties of N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide?
N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 429.37 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143942300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).