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

C23H16F4N2O — CID 67616383

IUPAC2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(C(F)(F)F)nc3)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H16F4N2O/c1-13-21(29-19-5-3-2-4-17(19)22(13)30)16-8-6-14(11-18(16)24)10-15-7-9-20(28-12-15)23(25,26)27/h2-9,11-12H,10H2,1H3,(H,29,30)
InChIKeyAZSCEVKWLXZNIH-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.65
Rot. Bonds3

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

2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 67616383) has the molecular formula C23H16F4N2O and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID67616383
Molecular FormulaC23H16F4N2O
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(C(F)(F)F)nc3)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H16F4N2O/c1-13-21(29-19-5-3-2-4-17(19)22(13)30)16-8-6-14(11-18(16)24)10-15-7-9-20(28-12-15)23(25,26)27/h2-9,11-12H,10H2,1H3,(H,29,30)
InChIKeyAZSCEVKWLXZNIH-UHFFFAOYSA-N
XLogP5.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one (CID 67616383) is 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(C(F)(F)F)nc3)cc2F)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is AZSCEVKWLXZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O/c1-13-21(29-19-5-3-2-4-17(19)22(13)30)16-8-6-14(11-18(16)24)10-15-7-9-20(28-12-15)23(25,26)27/h2-9,11-12H,10H2,1H3,(H,29,30).
What are the key properties of 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one?
2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 412.39 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 67616383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).