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

C23H14F6N2O2 — CID 70687936

IUPAC3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H14F6N2O2/c1-12-20(31-19-9-5-15(22(24,25)26)10-17(19)21(12)32)14-4-8-18(30-11-14)13-2-6-16(7-3-13)33-23(27,28)29/h2-11H,1H3,(H,31,32)
InChIKeyQEKNJNNQNHLOKB-UHFFFAOYSA-N
MW464.37 g/mol
LogP6.48
Rot. Bonds3

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

3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 70687936) has the molecular formula C23H14F6N2O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID70687936
Molecular FormulaC23H14F6N2O2
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H14F6N2O2/c1-12-20(31-19-9-5-15(22(24,25)26)10-17(19)21(12)32)14-4-8-18(30-11-14)13-2-6-16(7-3-13)33-23(27,28)29/h2-11H,1H3,(H,31,32)
InChIKeyQEKNJNNQNHLOKB-UHFFFAOYSA-N
XLogP6.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one (CID 70687936) is 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is QEKNJNNQNHLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O2/c1-12-20(31-19-9-5-15(22(24,25)26)10-17(19)21(12)32)14-4-8-18(30-11-14)13-2-6-16(7-3-13)33-23(27,28)29/h2-11H,1H3,(H,31,32).
What are the key properties of 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one?
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 464.37 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-6-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 70687936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).