3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one

C21H15F3N2O4 — CID 163493661

IUPAC3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one
SMILESCc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C21H15F3N2O4/c1-12-9-19(27)26(14-4-6-15(7-5-14)30-21(22,23)24)11-16(12)13-3-8-17-18(10-13)29-20(28)25(17)2/h3-11H,1-2H3
InChIKeyCOUPGZRTNAUHNM-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.16
Rot. Bonds3

About 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one

3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one (PubChem CID 163493661) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one
PubChem CID163493661
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one
SMILESCc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C21H15F3N2O4/c1-12-9-19(27)26(14-4-6-15(7-5-14)30-21(22,23)24)11-16(12)13-3-8-17-18(10-13)29-20(28)25(17)2/h3-11H,1-2H3
InChIKeyCOUPGZRTNAUHNM-UHFFFAOYSA-N
XLogP4.16
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one (CID 163493661) is 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one is Cc1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one?
The InChIKey is COUPGZRTNAUHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-12-9-19(27)26(14-4-6-15(7-5-14)30-21(22,23)24)11-16(12)13-3-8-17-18(10-13)29-20(28)25(17)2/h3-11H,1-2H3.
What are the key properties of 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one?
3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one has a molecular weight of 416.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 163493661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).