methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate

C32H36F3NO3 — CID 67486259

IUPACmethyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)CCc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)cc1
InChIInChI=1S/C32H36F3NO3/c1-21(5-7-24-9-11-27(12-10-24)31(38)36-18-17-29(37)39-4)6-8-25-19-22(2)30(23(3)20-25)26-13-15-28(16-14-26)32(33,34)35/h9-16,19-21H,5-8,17-18H2,1-4H3,(H,36,38)
InChIKeyUFNNHELGCYZGPP-UHFFFAOYSA-N
MW539.64 g/mol
LogP7.48
Rot. Bonds11

About methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate

methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate (PubChem CID 67486259) has the molecular formula C32H36F3NO3 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
PubChem CID67486259
Molecular FormulaC32H36F3NO3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Namemethyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)CCc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)cc1
InChIInChI=1S/C32H36F3NO3/c1-21(5-7-24-9-11-27(12-10-24)31(38)36-18-17-29(37)39-4)6-8-25-19-22(2)30(23(3)20-25)26-13-15-28(16-14-26)32(33,34)35/h9-16,19-21H,5-8,17-18H2,1-4H3,(H,36,38)
InChIKeyUFNNHELGCYZGPP-UHFFFAOYSA-N
XLogP7.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
CID 67486362
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
CID 67485766
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
CID 68602969
methyl 3-[[4-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 67343522
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
CID 67485298
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate (CID 67486259) is methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCC(C)CCc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)cc1.
What is the InChIKey of methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate?
The InChIKey is UFNNHELGCYZGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO3/c1-21(5-7-24-9-11-27(12-10-24)31(38)36-18-17-29(37)39-4)6-8-25-19-22(2)30(23(3)20-25)26-13-15-28(16-14-26)32(33,34)35/h9-16,19-21H,5-8,17-18H2,1-4H3,(H,36,38).
What are the key properties of methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate?
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate has a molecular weight of 539.64 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67486259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).