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

C22H14ClF3N2O2 — CID 67617354

IUPAC6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H14ClF3N2O2/c1-12-20(28-19-9-5-15(23)10-17(19)21(12)29)14-4-8-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyVNBCWBMGKPVHJI-UHFFFAOYSA-N
MW430.81 g/mol
LogP6.12
Rot. Bonds3

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

6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67617354) has the molecular formula C22H14ClF3N2O2 and a molecular weight of 430.81 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67617354
Molecular FormulaC22H14ClF3N2O2
Molecular Weight430.81 g/mol
Exact Mass430.07
IUPAC Name6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H14ClF3N2O2/c1-12-20(28-19-9-5-15(23)10-17(19)21(12)29)14-4-8-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyVNBCWBMGKPVHJI-UHFFFAOYSA-N
XLogP6.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 67617354) is 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is VNBCWBMGKPVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2/c1-12-20(28-19-9-5-15(23)10-17(19)21(12)29)14-4-8-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29).
What are the key properties of 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 430.81 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67617354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).