4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde

C29H31ClF3NO4S — CID 126646132

IUPAC4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde
SMILESCC(C)(CN(CCCOc1ccc(C=O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C29H31ClF3NO4S/c1-28(2,23-10-5-4-6-11-23)20-34(18-21-9-7-12-25(27(21)30)29(31,32)33)15-8-16-38-24-14-13-22(19-35)26(17-24)39(3,36)37/h4-7,9-14,17,19H,8,15-16,18,20H2,1-3H3
InChIKeyZRUABQPLSYAEJC-UHFFFAOYSA-N
MW582.08 g/mol
LogP6.82
Rot. Bonds12

About 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde

4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde (PubChem CID 126646132) has the molecular formula C29H31ClF3NO4S and a molecular weight of 582.08 g/mol. Its IUPAC name is 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde
PubChem CID126646132
Molecular FormulaC29H31ClF3NO4S
Molecular Weight582.08 g/mol
Exact Mass581.16
IUPAC Name4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde
SMILESCC(C)(CN(CCCOc1ccc(C=O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C29H31ClF3NO4S/c1-28(2,23-10-5-4-6-11-23)20-34(18-21-9-7-12-25(27(21)30)29(31,32)33)15-8-16-38-24-14-13-22(19-35)26(17-24)39(3,36)37/h4-7,9-14,17,19H,8,15-16,18,20H2,1-3H3
InChIKeyZRUABQPLSYAEJC-UHFFFAOYSA-N
XLogP6.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
CID 126646320
methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate
CID 126646699
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
N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide
CID 126646349
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
1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]ethanol
CID 126646130
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646004
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde?
The IUPAC name of 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde (CID 126646132) is 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde.
What is the SMILES notation for 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde?
The canonical SMILES for 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde is CC(C)(CN(CCCOc1ccc(C=O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.
What is the InChIKey of 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde?
The InChIKey is ZRUABQPLSYAEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3NO4S/c1-28(2,23-10-5-4-6-11-23)20-34(18-21-9-7-12-25(27(21)30)29(31,32)33)15-8-16-38-24-14-13-22(19-35)26(17-24)39(3,36)37/h4-7,9-14,17,19H,8,15-16,18,20H2,1-3H3.
What are the key properties of 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde?
4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde has a molecular weight of 582.08 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-2-methylsulfonylbenzaldehyde is sourced from PubChem (CID 126646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).