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

C30H36F3NO4S — CID 126646004

IUPAC1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
SMILESCC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)(C)c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C30H36F3NO4S/c1-22(35)27-15-14-26(19-28(27)39(4,36)37)38-17-9-16-34(21-29(2,3)24-11-6-5-7-12-24)20-23-10-8-13-25(18-23)30(31,32)33/h5-8,10-15,18-19,22,35H,9,16-17,20-21H2,1-4H3
InChIKeyDQHFPPSODBIQTK-UHFFFAOYSA-N
MW563.68 g/mol
LogP6.41
Rot. Bonds12

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

1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (PubChem CID 126646004) has the molecular formula C30H36F3NO4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
PubChem CID126646004
Molecular FormulaC30H36F3NO4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
SMILESCC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)(C)c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C30H36F3NO4S/c1-22(35)27-15-14-26(19-28(27)39(4,36)37)38-17-9-16-34(21-29(2,3)24-11-6-5-7-12-24)20-23-10-8-13-25(18-23)30(31,32)33/h5-8,10-15,18-19,22,35H,9,16-17,20-21H2,1-4H3
InChIKeyDQHFPPSODBIQTK-UHFFFAOYSA-N
XLogP6.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.41
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-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646488
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646429
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
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
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
CID 137441198
2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
CID 126646326
4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde
CID 126646132
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-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
CID 126646320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The IUPAC name of 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (CID 126646004) is 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.
What is the SMILES notation for 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The canonical SMILES for 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is CC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)(C)c2ccccc2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
The InChIKey is DQHFPPSODBIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO4S/c1-22(35)27-15-14-26(19-28(27)39(4,36)37)38-17-9-16-34(21-29(2,3)24-11-6-5-7-12-24)20-23-10-8-13-25(18-23)30(31,32)33/h5-8,10-15,18-19,22,35H,9,16-17,20-21H2,1-4H3.
What are the key properties of 1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol has a molecular weight of 563.68 g/mol, XLogP of 6.41, 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-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is sourced from PubChem (CID 126646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).