1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one

C41H27F6N7O3S — CID 169107969

IUPAC1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
SMILESCn1ccc(=O)c2ccc(-c3nccnc3Oc3ccc(C(F)(F)F)cc3)cc21.Cn1cnc(=O)c2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C21H14F3N3O2.C20H13F3N4OS/c1-27-11-8-18(28)16-7-2-13(12-17(16)27)19-20(26-10-9-25-19)29-15-5-3-14(4-6-15)21(22,23)24;1-27-11-26-18(28)15-7-2-12(10-16(15)27)17-19(25-9-8-24-17)29-14-5-3-13(4-6-14)20(21,22)23/h2-12H,1H3;2-11H,1H3
InChIKeyOWJKHSNNOOTMPH-UHFFFAOYSA-N
MW811.77 g/mol
LogP9.37
Rot. Bonds6

About 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one

1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one (PubChem CID 169107969) has the molecular formula C41H27F6N7O3S and a molecular weight of 811.77 g/mol. Its IUPAC name is 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
PubChem CID169107969
Molecular FormulaC41H27F6N7O3S
Molecular Weight811.77 g/mol
Exact Mass811.18
IUPAC Name1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
SMILESCn1ccc(=O)c2ccc(-c3nccnc3Oc3ccc(C(F)(F)F)cc3)cc21.Cn1cnc(=O)c2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C21H14F3N3O2.C20H13F3N4OS/c1-27-11-8-18(28)16-7-2-13(12-17(16)27)19-20(26-10-9-25-19)29-15-5-3-14(4-6-15)21(22,23)24;1-27-11-26-18(28)15-7-2-12(10-16(15)27)17-19(25-9-8-24-17)29-14-5-3-13(4-6-14)20(21,22)23/h2-12H,1H3;2-11H,1H3
InChIKeyOWJKHSNNOOTMPH-UHFFFAOYSA-N
XLogP9.37
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.77
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one;7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-4-one;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-3H-quinazolin-4-one
CID 169108158
7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]-3H-quinazolin-4-one
CID 169108229
2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one
CID 170079523
1-Methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
CID 170079524

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The IUPAC name of 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one (CID 169107969) is 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one.
What is the SMILES notation for 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The canonical SMILES for 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one is Cn1ccc(=O)c2ccc(-c3nccnc3Oc3ccc(C(F)(F)F)cc3)cc21.Cn1cnc(=O)c2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The InChIKey is OWJKHSNNOOTMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2.C20H13F3N4OS/c1-27-11-8-18(28)16-7-2-13(12-17(16)27)19-20(26-10-9-25-19)29-15-5-3-14(4-6-15)21(22,23)24;1-27-11-26-18(28)15-7-2-12(10-16(15)27)17-19(25-9-8-24-17)29-14-5-3-13(4-6-14)20(21,22)23/h2-12H,1H3;2-11H,1H3.
What are the key properties of 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one has a molecular weight of 811.77 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-4-one;1-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one is sourced from PubChem (CID 169107969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).