methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate

C31H34F3NO3 — CID 67343212

IUPACmethyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
SMILESCCCCCC[C@@H](c1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H34F3NO3/c1-3-4-5-6-7-28(25-12-14-26(15-13-25)30(37)35-21-20-29(36)38-2)24-10-8-22(9-11-24)23-16-18-27(19-17-23)31(32,33)34/h8-19,28H,3-7,20-21H2,1-2H3,(H,35,37)/t28-/m1/s1
InChIKeySNYPWRLFWSPZKZ-MUUNZHRXSA-N
MW525.61 g/mol
LogP7.77
Rot. Bonds12

About methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate

methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate (PubChem CID 67343212) has the molecular formula C31H34F3NO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
PubChem CID67343212
Molecular FormulaC31H34F3NO3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Namemethyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
SMILESCCCCCC[C@@H](c1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H34F3NO3/c1-3-4-5-6-7-28(25-12-14-26(15-13-25)30(37)35-21-20-29(36)38-2)24-10-8-22(9-11-24)23-16-18-27(19-17-23)31(32,33)34/h8-19,28H,3-7,20-21H2,1-2H3,(H,35,37)/t28-/m1/s1
InChIKeySNYPWRLFWSPZKZ-MUUNZHRXSA-N
XLogP7.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate
CID 67484389
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
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
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate (CID 67343212) is methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate is CCCCCC[C@@H](c1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate?
The InChIKey is SNYPWRLFWSPZKZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34F3NO3/c1-3-4-5-6-7-28(25-12-14-26(15-13-25)30(37)35-21-20-29(36)38-2)24-10-8-22(9-11-24)23-16-18-27(19-17-23)31(32,33)34/h8-19,28H,3-7,20-21H2,1-2H3,(H,35,37)/t28-/m1/s1.
What are the key properties of methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate?
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate has a molecular weight of 525.61 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67343212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).