6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

C20H12ClF3N4O2 — CID 25068623

IUPAC6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cccnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIInChI=1S/C20H12ClF3N4O2/c21-15-7-6-14-17(16(15)19(29)27-13-5-2-8-25-10-13)30-28-18(14)26-12-4-1-3-11(9-12)20(22,23)24/h1-10H,(H,26,28)(H,27,29)
InChIKeyZKNGADHMFWSYGS-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.89
Rot. Bonds4

About 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068623) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068623
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Name6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cccnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIInChI=1S/C20H12ClF3N4O2/c21-15-7-6-14-17(16(15)19(29)27-13-5-2-8-25-10-13)30-28-18(14)26-12-4-1-3-11(9-12)20(22,23)24/h1-10H,(H,26,28)(H,27,29)
InChIKeyZKNGADHMFWSYGS-UHFFFAOYSA-N
XLogP5.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068623) is 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is O=C(Nc1cccnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12.
What is the InChIKey of 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is ZKNGADHMFWSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c21-15-7-6-14-17(16(15)19(29)27-13-5-2-8-25-10-13)30-28-18(14)26-12-4-1-3-11(9-12)20(22,23)24/h1-10H,(H,26,28)(H,27,29).
What are the key properties of 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 432.79 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pyridin-3-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).