1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

C29H33F4NO4S — CID 126646488

IUPAC1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
SMILESCC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)c2ccc(F)cc2)cc1S(C)(=O)=O
InChIInChI=1S/C29H33F4NO4S/c1-20(23-8-10-25(30)11-9-23)18-34(19-22-6-4-7-24(16-22)29(31,32)33)14-5-15-38-26-12-13-27(21(2)35)28(17-26)39(3,36)37/h4,6-13,16-17,20-21,35H,5,14-15,18-19H2,1-3H3
InChIKeyDJHMWEGVBDLEPZ-UHFFFAOYSA-N
MW567.65 g/mol
LogP6.38
Rot. Bonds12

About 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (PubChem CID 126646488) has the molecular formula C29H33F4NO4S and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
PubChem CID126646488
Molecular FormulaC29H33F4NO4S
Molecular Weight567.65 g/mol
Exact Mass567.21
IUPAC Name1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
SMILESCC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)c2ccc(F)cc2)cc1S(C)(=O)=O
InChIInChI=1S/C29H33F4NO4S/c1-20(23-8-10-25(30)11-9-23)18-34(19-22-6-4-7-24(16-22)29(31,32)33)14-5-15-38-26-12-13-27(21(2)35)28(17-26)39(3,36)37/h4,6-13,16-17,20-21,35H,5,14-15,18-19H2,1-3H3
InChIKeyDJHMWEGVBDLEPZ-UHFFFAOYSA-N
XLogP6.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
CID 126646306
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646004
2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
CID 126646326
2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
CID 126646259
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-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646429
2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
CID 126646161
N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 126645986
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
CID 126646134
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
CID 137441198
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646145

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The IUPAC name of 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (CID 126646488) is 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.
What is the SMILES notation for 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The canonical SMILES for 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is CC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)c2ccc(F)cc2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The InChIKey is DJHMWEGVBDLEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4NO4S/c1-20(23-8-10-25(30)11-9-23)18-34(19-22-6-4-7-24(16-22)29(31,32)33)14-5-15-38-26-12-13-27(21(2)35)28(17-26)39(3,36)37/h4,6-13,16-17,20-21,35H,5,14-15,18-19H2,1-3H3.
What are the key properties of 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol has a molecular weight of 567.65 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is sourced from PubChem (CID 126646488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).