1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one

C63H40BrF9N6O7 — CID 159320092

IUPAC1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one
SMILESCOc1ccc(Cn2cc(C(=O)c3ccc(C(F)(F)F)nc3)c(=O)c3ccccc32)cc1.O=C(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc2c1=O.O=C(c1ccc(C(F)(F)F)nc1)c1cn(Cc2cccc(Br)c2)c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O3.C23H14BrF3N2O2.C16H9F3N2O2/c1-32-17-9-6-15(7-10-17)13-29-14-19(23(31)18-4-2-3-5-20(18)29)22(30)16-8-11-21(28-12-16)24(25,26)27;24-16-5-3-4-14(10-16)12-29-13-18(22(31)17-6-1-2-7-19(17)29)21(30)15-8-9-20(28-11-15)23(25,26)27;17-16(18,19)13-6-5-9(7-21-13)14(22)11-8-20-12-4-2-1-3-10(12)15(11)23/h2-12,14H,13H2,1H3;1-11,13H,12H2;1-8H,(H,20,23)
InChIKeyLDQOQFOHSMWJGN-UHFFFAOYSA-N
MW1243.93 g/mol
LogP13.33
Rot. Bonds11

About 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one

1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one (PubChem CID 159320092) has the molecular formula C63H40BrF9N6O7 and a molecular weight of 1243.93 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one
PubChem CID159320092
Molecular FormulaC63H40BrF9N6O7
Molecular Weight1243.93 g/mol
Exact Mass1242.20
IUPAC Name1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one
SMILESCOc1ccc(Cn2cc(C(=O)c3ccc(C(F)(F)F)nc3)c(=O)c3ccccc32)cc1.O=C(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc2c1=O.O=C(c1ccc(C(F)(F)F)nc1)c1cn(Cc2cccc(Br)c2)c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O3.C23H14BrF3N2O2.C16H9F3N2O2/c1-32-17-9-6-15(7-10-17)13-29-14-19(23(31)18-4-2-3-5-20(18)29)22(30)16-8-11-21(28-12-16)24(25,26)27;24-16-5-3-4-14(10-16)12-29-13-18(22(31)17-6-1-2-7-19(17)29)21(30)15-8-9-20(28-11-15)23(25,26)27;17-16(18,19)13-6-5-9(7-21-13)14(22)11-8-20-12-4-2-1-3-10(12)15(11)23/h2-12,14H,13H2,1H3;1-11,13H,12H2;1-8H,(H,20,23)
InChIKeyLDQOQFOHSMWJGN-UHFFFAOYSA-N
XLogP13.33
TPSA175.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.93
LogP ≤ 513.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one (CID 159320092) is 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one is COc1ccc(Cn2cc(C(=O)c3ccc(C(F)(F)F)nc3)c(=O)c3ccccc32)cc1.O=C(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc2c1=O.O=C(c1ccc(C(F)(F)F)nc1)c1cn(Cc2cccc(Br)c2)c2ccccc2c1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one?
The InChIKey is LDQOQFOHSMWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3.C23H14BrF3N2O2.C16H9F3N2O2/c1-32-17-9-6-15(7-10-17)13-29-14-19(23(31)18-4-2-3-5-20(18)29)22(30)16-8-11-21(28-12-16)24(25,26)27;24-16-5-3-4-14(10-16)12-29-13-18(22(31)17-6-1-2-7-19(17)29)21(30)15-8-9-20(28-11-15)23(25,26)27;17-16(18,19)13-6-5-9(7-21-13)14(22)11-8-20-12-4-2-1-3-10(12)15(11)23/h2-12,14H,13H2,1H3;1-11,13H,12H2;1-8H,(H,20,23).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one?
1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one has a molecular weight of 1243.93 g/mol, XLogP of 13.33, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;1-[(4-methoxyphenyl)methyl]-3-[6-(trifluoromethyl)pyridine-3-carbonyl]quinolin-4-one;3-[6-(trifluoromethyl)pyridine-3-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 159320092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).