3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid

C29H31F3N2O4 — CID 142911032

IUPAC3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCCCc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1C
InChIInChI=1S/C29H31F3N2O4/c1-3-4-23-8-5-22(17-20(23)2)19-34(18-21-6-13-26(14-7-21)38-29(30,31)32)25-11-9-24(10-12-25)28(37)33-16-15-27(35)36/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyMPGBNSPSWVZAJX-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.26
Rot. Bonds12

About 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 142911032) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID142911032
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCCCc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1C
InChIInChI=1S/C29H31F3N2O4/c1-3-4-23-8-5-22(17-20(23)2)19-34(18-21-6-13-26(14-7-21)38-29(30,31)32)25-11-9-24(10-12-25)28(37)33-16-15-27(35)36/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyMPGBNSPSWVZAJX-UHFFFAOYSA-N
XLogP6.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 67489096
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496432
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid (CID 142911032) is 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid is CCCc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1C.
What is the InChIKey of 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MPGBNSPSWVZAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-3-4-23-8-5-22(17-20(23)2)19-34(18-21-6-13-26(14-7-21)38-29(30,31)32)25-11-9-24(10-12-25)28(37)33-16-15-27(35)36/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 528.57 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142911032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).