3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid

C33H31ClF3NO3 — CID 10289895

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31ClF3NO3/c1-23-16-17-26(32(39)40)20-30(23)41-19-9-18-38(21-27-14-8-15-29(31(27)34)33(35,36)37)22-28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-17,20,28H,9,18-19,21-22H2,1H3,(H,39,40)
InChIKeyOSQDZIVPLYNVAV-UHFFFAOYSA-N
MW582.06 g/mol
LogP8.47
Rot. Bonds12

About 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid (PubChem CID 10289895) has the molecular formula C33H31ClF3NO3 and a molecular weight of 582.06 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
PubChem CID10289895
Molecular FormulaC33H31ClF3NO3
Molecular Weight582.06 g/mol
Exact Mass581.19
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31ClF3NO3/c1-23-16-17-26(32(39)40)20-30(23)41-19-9-18-38(21-27-14-8-15-29(31(27)34)33(35,36)37)22-28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-17,20,28H,9,18-19,21-22H2,1H3,(H,39,40)
InChIKeyOSQDZIVPLYNVAV-UHFFFAOYSA-N
XLogP8.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid with MolForge

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Related Compounds

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid
CID 87963237
[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
CID 59701399
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
CID 69253764
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]butanamide
CID 91084669
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
CID 86598296
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
CID 10239707
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
CID 10009845
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
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
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
CID 90740093

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid (CID 10289895) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCCCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid?
The InChIKey is OSQDZIVPLYNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3NO3/c1-23-16-17-26(32(39)40)20-30(23)41-19-9-18-38(21-27-14-8-15-29(31(27)34)33(35,36)37)22-28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-17,20,28H,9,18-19,21-22H2,1H3,(H,39,40).
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid has a molecular weight of 582.06 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid is sourced from PubChem (CID 10289895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).