4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline

C45H31F7N4O4S — CID 157180711

IUPAC4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(F)n2)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C23H17F3N2O3S.C22H14F4N2O/c1-14-13-27-22-17(8-4-9-18(22)23(24,25)26)21(14)15-6-3-7-16(12-15)31-19-10-5-11-20(28-19)32(2,29)30;1-13-12-27-21-16(7-3-8-17(21)22(24,25)26)20(13)14-5-2-6-15(11-14)29-19-10-4-9-18(23)28-19/h3-13H,1-2H3;2-12H,1H3
InChIKeyAONPVGNHZKPWFW-UHFFFAOYSA-N
MW856.82 g/mol
LogP12.38
Rot. Bonds7

About 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline

4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 157180711) has the molecular formula C45H31F7N4O4S and a molecular weight of 856.82 g/mol. Its IUPAC name is 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID157180711
Molecular FormulaC45H31F7N4O4S
Molecular Weight856.82 g/mol
Exact Mass856.20
IUPAC Name4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(F)n2)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C23H17F3N2O3S.C22H14F4N2O/c1-14-13-27-22-17(8-4-9-18(22)23(24,25)26)21(14)15-6-3-7-16(12-15)31-19-10-5-11-20(28-19)32(2,29)30;1-13-12-27-21-16(7-3-8-17(21)22(24,25)26)20(13)14-5-2-6-15(11-14)29-19-10-4-9-18(23)28-19/h3-13H,1-2H3;2-12H,1H3
InChIKeyAONPVGNHZKPWFW-UHFFFAOYSA-N
XLogP12.38
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.82
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline with MolForge

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842
4-(3-(3-(3-Methoxypropylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099991
3-Methyl-4-(3-(4-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100147
2-Methyl-4-(3-(3-(3-methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)butan-2-ol
CID 25100148
4-(3-(3-Fluoro-5-(methylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25100151

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline (CID 157180711) is 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(F)n2)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)n2)c1.
What is the InChIKey of 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is AONPVGNHZKPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S.C22H14F4N2O/c1-14-13-27-22-17(8-4-9-18(22)23(24,25)26)21(14)15-6-3-7-16(12-15)31-19-10-5-11-20(28-19)32(2,29)30;1-13-12-27-21-16(7-3-8-17(21)22(24,25)26)20(13)14-5-2-6-15(11-14)29-19-10-4-9-18(23)28-19/h3-13H,1-2H3;2-12H,1H3.
What are the key properties of 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline?
4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 856.82 g/mol, XLogP of 12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-fluoro-2-pyridinyl)oxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-[(6-methylsulfonyl-2-pyridinyl)oxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 157180711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).