methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate

C27H27F4NO5S — CID 137441198

IUPACmethyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(F)cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27F4NO5S/c1-36-26(33)25-23(28)15-22(16-24(25)38(2,34)35)37-13-7-12-32(17-19-8-4-3-5-9-19)18-20-10-6-11-21(14-20)27(29,30)31/h3-6,8-11,14-16H,7,12-13,17-18H2,1-2H3
InChIKeyRUAFJFZIUYLYGF-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.51
Rot. Bonds11

About methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate

methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate (PubChem CID 137441198) has the molecular formula C27H27F4NO5S and a molecular weight of 553.57 g/mol. Its IUPAC name is methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
PubChem CID137441198
Molecular FormulaC27H27F4NO5S
Molecular Weight553.57 g/mol
Exact Mass553.15
IUPAC Namemethyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(F)cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27F4NO5S/c1-36-26(33)25-23(28)15-22(16-24(25)38(2,34)35)37-13-7-12-32(17-19-8-4-3-5-9-19)18-20-10-6-11-21(14-20)27(29,30)31/h3-6,8-11,14-16H,7,12-13,17-18H2,1-2H3
InChIKeyRUAFJFZIUYLYGF-UHFFFAOYSA-N
XLogP5.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
CID 126646326
2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
CID 126646161
2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
CID 126646259
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646004
2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol
CID 126646385
1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
CID 126646306
2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
CID 126646347
[4-[3-[2,2-diphenylethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 118224531
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646596
4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde
CID 126645790
1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate (CID 137441198) is methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate is COC(=O)c1c(F)cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate?
The InChIKey is RUAFJFZIUYLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO5S/c1-36-26(33)25-23(28)15-22(16-24(25)38(2,34)35)37-13-7-12-32(17-19-8-4-3-5-9-19)18-20-10-6-11-21(14-20)27(29,30)31/h3-6,8-11,14-16H,7,12-13,17-18H2,1-2H3.
What are the key properties of methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate?
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate has a molecular weight of 553.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate is sourced from PubChem (CID 137441198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).