ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine

C41H39F3N2O3S — CID 143659829

IUPACethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine
SMILESCC.COc1ccc(CN(Cc2ccc(OC)cc2)Sc2cccc(Oc3cccc(-c4c(C)cnc5c(C(F)(F)F)cccc45)c3)c2)cc1
InChIInChI=1S/C39H33F3N2O3S.C2H6/c1-26-23-43-38-35(11-6-12-36(38)39(40,41)42)37(26)29-7-4-8-32(21-29)47-33-9-5-10-34(22-33)48-44(24-27-13-17-30(45-2)18-14-27)25-28-15-19-31(46-3)20-16-28;1-2/h4-23H,24-25H2,1-3H3;1-2H3
InChIKeyROTOCXJGZVFHKQ-UHFFFAOYSA-N
MW696.84 g/mol
LogP11.77
Rot. Bonds11

About ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine

ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine (PubChem CID 143659829) has the molecular formula C41H39F3N2O3S and a molecular weight of 696.84 g/mol. Its IUPAC name is ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine.

Molecular Properties

Compound Nameethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine
PubChem CID143659829
Molecular FormulaC41H39F3N2O3S
Molecular Weight696.84 g/mol
Exact Mass696.26
IUPAC Nameethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine
SMILESCC.COc1ccc(CN(Cc2ccc(OC)cc2)Sc2cccc(Oc3cccc(-c4c(C)cnc5c(C(F)(F)F)cccc45)c3)c2)cc1
InChIInChI=1S/C39H33F3N2O3S.C2H6/c1-26-23-43-38-35(11-6-12-36(38)39(40,41)42)37(26)29-7-4-8-32(21-29)47-33-9-5-10-34(22-33)48-44(24-27-13-17-30(45-2)18-14-27)25-28-15-19-31(46-3)20-16-28;1-2/h4-23H,24-25H2,1-3H3;1-2H3
InChIKeyROTOCXJGZVFHKQ-UHFFFAOYSA-N
XLogP11.77
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
CID 91100952
3-[(4-methoxyphenoxy)methyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914038
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
CID 68878996
N-(3,4-dimethylphenyl)sulfanyl-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 167163492
N-[3-[3-(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)phenoxy]phenyl]sulfanyl-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 143830720
3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 68942134

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine?
The IUPAC name of ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine (CID 143659829) is ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine.
What is the SMILES notation for ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine?
The canonical SMILES for ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine is CC.COc1ccc(CN(Cc2ccc(OC)cc2)Sc2cccc(Oc3cccc(-c4c(C)cnc5c(C(F)(F)F)cccc45)c3)c2)cc1.
What is the InChIKey of ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine?
The InChIKey is ROTOCXJGZVFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N2O3S.C2H6/c1-26-23-43-38-35(11-6-12-36(38)39(40,41)42)37(26)29-7-4-8-32(21-29)47-33-9-5-10-34(22-33)48-44(24-27-13-17-30(45-2)18-14-27)25-28-15-19-31(46-3)20-16-28;1-2/h4-23H,24-25H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine?
ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine has a molecular weight of 696.84 g/mol, XLogP of 11.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfanylmethanamine is sourced from PubChem (CID 143659829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).