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

C22H15F3N2O3 — CID 67617551

IUPAC3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H15F3N2O3/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)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)
InChIKeyNMHZECJOVJTWIT-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.59
Rot. Bonds4

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

3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67617551) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67617551
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H15F3N2O3/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)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)
InChIKeyNMHZECJOVJTWIT-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 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one (CID 67617551) is 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is NMHZECJOVJTWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)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 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one?
3-methyl-2-[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 3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67617551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).