N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine

C28H31ClF3NO3S — CID 126646320

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
SMILESCC(C)(CN(CCCOc1cccc(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C28H31ClF3NO3S/c1-27(2,22-11-5-4-6-12-22)20-33(19-21-10-7-15-25(26(21)29)28(30,31)32)16-9-17-36-23-13-8-14-24(18-23)37(3,34)35/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3
InChIKeyRADDDMYHIFMZJT-UHFFFAOYSA-N
MW554.07 g/mol
LogP7.01
Rot. Bonds11

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine (PubChem CID 126646320) has the molecular formula C28H31ClF3NO3S and a molecular weight of 554.07 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
PubChem CID126646320
Molecular FormulaC28H31ClF3NO3S
Molecular Weight554.07 g/mol
Exact Mass553.17
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
SMILESCC(C)(CN(CCCOc1cccc(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C28H31ClF3NO3S/c1-27(2,22-11-5-4-6-12-22)20-33(19-21-10-7-15-25(26(21)29)28(30,31)32)16-9-17-36-23-13-8-14-24(18-23)37(3,34)35/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3
InChIKeyRADDDMYHIFMZJT-UHFFFAOYSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde
CID 126646132
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
CID 126646134
methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate
CID 126646699
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646429
2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid
CID 126646636
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646145
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide
CID 126646349
1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
CID 118224557
2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol
CID 126646334
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118224526

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine (CID 126646320) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine is CC(C)(CN(CCCOc1cccc(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine?
The InChIKey is RADDDMYHIFMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3NO3S/c1-27(2,22-11-5-4-6-12-22)20-33(19-21-10-7-15-25(26(21)29)28(30,31)32)16-9-17-36-23-13-8-14-24(18-23)37(3,34)35/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine has a molecular weight of 554.07 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 126646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).