6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C22H13ClF4N2O2 — CID 70692118

IUPAC6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)c(Cl)cc2c1=O
InChIInChI=1S/C22H13ClF4N2O2/c1-11-20(29-19-9-17(24)16(23)8-15(19)21(11)30)13-4-7-18(28-10-13)12-2-5-14(6-3-12)31-22(25,26)27/h2-10H,1H3,(H,29,30)
InChIKeyXCRBZVLEOASUTA-UHFFFAOYSA-N
MW448.80 g/mol
LogP6.26
Rot. Bonds3

About 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 70692118) has the molecular formula C22H13ClF4N2O2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID70692118
Molecular FormulaC22H13ClF4N2O2
Molecular Weight448.80 g/mol
Exact Mass448.06
IUPAC Name6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)c(Cl)cc2c1=O
InChIInChI=1S/C22H13ClF4N2O2/c1-11-20(29-19-9-17(24)16(23)8-15(19)21(11)30)13-4-7-18(28-10-13)12-2-5-14(6-3-12)31-22(25,26)27/h2-10H,1H3,(H,29,30)
InChIKeyXCRBZVLEOASUTA-UHFFFAOYSA-N
XLogP6.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 70692118) is 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is XCRBZVLEOASUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O2/c1-11-20(29-19-9-17(24)16(23)8-15(19)21(11)30)13-4-7-18(28-10-13)12-2-5-14(6-3-12)31-22(25,26)27/h2-10H,1H3,(H,29,30).
What are the key properties of 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 448.80 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 70692118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).