2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one

C22H15F3N2O3 — CID 90676104

IUPAC2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H15F3N2O3/c1-13-20(21(28)17-4-2-3-5-18(17)27-13)14-6-11-19(26-12-14)29-15-7-9-16(10-8-15)30-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyXMWCNTQKONHTBC-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.59
Rot. Bonds4

About 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one

2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 90676104) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID90676104
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H15F3N2O3/c1-13-20(21(28)17-4-2-3-5-18(17)27-13)14-6-11-19(26-12-14)29-15-7-9-16(10-8-15)30-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyXMWCNTQKONHTBC-UHFFFAOYSA-N
XLogP5.59
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (CID 90676104) is 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is XMWCNTQKONHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-13-20(21(28)17-4-2-3-5-18(17)27-13)14-6-11-19(26-12-14)29-15-7-9-16(10-8-15)30-22(23,24)25/h2-12H,1H3,(H,27,28).
What are the key properties of 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 412.37 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 90676104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).