3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C15H10ClF4N3O2 — CID 139797622

IUPAC3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCNc1nc2c(Cl)cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)c2o1
InChIInChI=1S/C15H10ClF4N3O2/c1-21-14-22-11-7(16)5-8(17)10(12(11)25-14)6-3-4-9(15(18,19)20)23(2)13(6)24/h3-5H,1-2H3,(H,21,22)
InChIKeyZTWUZGQWAQLLDW-UHFFFAOYSA-N
MW375.71 g/mol
LogP4.05
Rot. Bonds2

About 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 139797622) has the molecular formula C15H10ClF4N3O2 and a molecular weight of 375.71 g/mol. Its IUPAC name is 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID139797622
Molecular FormulaC15H10ClF4N3O2
Molecular Weight375.71 g/mol
Exact Mass375.04
IUPAC Name3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCNc1nc2c(Cl)cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)c2o1
InChIInChI=1S/C15H10ClF4N3O2/c1-21-14-22-11-7(16)5-8(17)10(12(11)25-14)6-3-4-9(15(18,19)20)23(2)13(6)24/h3-5H,1-2H3,(H,21,22)
InChIKeyZTWUZGQWAQLLDW-UHFFFAOYSA-N
XLogP4.05
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.71
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 139797622) is 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is CNc1nc2c(Cl)cc(F)c(-c3ccc(C(F)(F)F)n(C)c3=O)c2o1.
What is the InChIKey of 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZTWUZGQWAQLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N3O2/c1-21-14-22-11-7(16)5-8(17)10(12(11)25-14)6-3-4-9(15(18,19)20)23(2)13(6)24/h3-5H,1-2H3,(H,21,22).
What are the key properties of 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 375.71 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 139797622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).