3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid

C34H33F3N2O4 — CID 20770308

IUPAC3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C34H33F3N2O4/c1-23-9-10-27(17-24(23)2)22-39(20-25-11-13-28(14-12-25)33(42)38-16-15-32(40)41)21-26-5-3-7-30(18-26)43-31-8-4-6-29(19-31)34(35,36)37/h3-14,17-19H,15-16,20-22H2,1-2H3,(H,38,42)(H,40,41)
InChIKeyONABDHGUITVQSW-UHFFFAOYSA-N
MW590.64 g/mol
LogP7.52
Rot. Bonds12

About 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20770308) has the molecular formula C34H33F3N2O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20770308
Molecular FormulaC34H33F3N2O4
Molecular Weight590.64 g/mol
Exact Mass590.24
IUPAC Name3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C34H33F3N2O4/c1-23-9-10-27(17-24(23)2)22-39(20-25-11-13-28(14-12-25)33(42)38-16-15-32(40)41)21-26-5-3-7-30(18-26)43-31-8-4-6-29(19-31)34(35,36)37/h3-14,17-19H,15-16,20-22H2,1-2H3,(H,38,42)(H,40,41)
InChIKeyONABDHGUITVQSW-UHFFFAOYSA-N
XLogP7.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Adomeglivant
CID 91933867
Cbobnea
CID 9957516
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
N-[2-(7-{4-[4''-Methoxycarbonylbiphenyl-4-yloxy]-butoxy}naphthalen-1-yl)ethyl]acetamide
CID 10301190
3-[4-(3-Cyanophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368064
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20770308) is 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C.
What is the InChIKey of 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ONABDHGUITVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4/c1-23-9-10-27(17-24(23)2)22-39(20-25-11-13-28(14-12-25)33(42)38-16-15-32(40)41)21-26-5-3-7-30(18-26)43-31-8-4-6-29(19-31)34(35,36)37/h3-14,17-19H,15-16,20-22H2,1-2H3,(H,38,42)(H,40,41).
What are the key properties of 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 590.64 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3,4-dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20770308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).