methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate

C29H30F3NO4 — CID 67153457

IUPACmethyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
SMILESCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C29H30F3NO4/c1-3-4-5-26(22-6-8-23(9-7-22)28(35)33-19-18-27(34)36-2)37-25-16-12-21(13-17-25)20-10-14-24(15-11-20)29(30,31)32/h6-17,26H,3-5,18-19H2,1-2H3,(H,33,35)
InChIKeyGAPDZEHHDBYNGR-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.98
Rot. Bonds11

About methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate (PubChem CID 67153457) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
PubChem CID67153457
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Namemethyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
SMILESCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C29H30F3NO4/c1-3-4-5-26(22-6-8-23(9-7-22)28(35)33-19-18-27(34)36-2)37-25-16-12-21(13-17-25)20-10-14-24(15-11-20)29(30,31)32/h6-17,26H,3-5,18-19H2,1-2H3,(H,33,35)
InChIKeyGAPDZEHHDBYNGR-UHFFFAOYSA-N
XLogP6.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate (CID 67153457) is methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate is CCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate?
The InChIKey is GAPDZEHHDBYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-3-4-5-26(22-6-8-23(9-7-22)28(35)33-19-18-27(34)36-2)37-25-16-12-21(13-17-25)20-10-14-24(15-11-20)29(30,31)32/h6-17,26H,3-5,18-19H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate has a molecular weight of 513.56 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67153457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).