2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide

C21H14F3N3O2 — CID 134798201

IUPAC2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccccn3)oc2c1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-3-4-13(10-15)12-26-19(28)14-7-8-16-18(11-14)29-20(27-16)17-6-1-2-9-25-17/h1-11H,12H2,(H,26,28)
InChIKeyVGMJCTFGFDQTFA-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.84
Rot. Bonds4

About 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide

2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 134798201) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID134798201
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccccn3)oc2c1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-3-4-13(10-15)12-26-19(28)14-7-8-16-18(11-14)29-20(27-16)17-6-1-2-9-25-17/h1-11H,12H2,(H,26,28)
InChIKeyVGMJCTFGFDQTFA-UHFFFAOYSA-N
XLogP4.84
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide (CID 134798201) is 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccccn3)oc2c1.
What is the InChIKey of 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is VGMJCTFGFDQTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-3-4-13(10-15)12-26-19(28)14-7-8-16-18(11-14)29-20(27-16)17-6-1-2-9-25-17/h1-11H,12H2,(H,26,28).
What are the key properties of 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide?
2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 134798201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).