3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

C30H33F3N2O5 — CID 69114201

IUPAC3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESCOc1cccc(CCNC(=O)N(C)c2cccc(-c3ccc(CCC(=O)O)cc3OCCCC(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N2O5/c1-35(29(38)34-16-14-21-6-3-9-25(18-21)39-2)24-8-4-7-23(20-24)26-12-10-22(11-13-28(36)37)19-27(26)40-17-5-15-30(31,32)33/h3-4,6-10,12,18-20H,5,11,13-17H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyFNAFYYGAGAKAFT-UHFFFAOYSA-N
MW558.60 g/mol
LogP6.49
Rot. Bonds13

About 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (PubChem CID 69114201) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
PubChem CID69114201
Molecular FormulaC30H33F3N2O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Name3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESCOc1cccc(CCNC(=O)N(C)c2cccc(-c3ccc(CCC(=O)O)cc3OCCCC(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N2O5/c1-35(29(38)34-16-14-21-6-3-9-25(18-21)39-2)24-8-4-7-23(20-24)26-12-10-22(11-13-28(36)37)19-27(26)40-17-5-15-30(31,32)33/h3-4,6-10,12,18-20H,5,11,13-17H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyFNAFYYGAGAKAFT-UHFFFAOYSA-N
XLogP6.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate
CID 154062028
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid
CID 67273061
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128
3-[ethyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 107843104
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-1-phenylurea
CID 108900948

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (CID 69114201) is 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is COc1cccc(CCNC(=O)N(C)c2cccc(-c3ccc(CCC(=O)O)cc3OCCCC(F)(F)F)c2)c1.
What is the InChIKey of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The InChIKey is FNAFYYGAGAKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-35(29(38)34-16-14-21-6-3-9-25(18-21)39-2)24-8-4-7-23(20-24)26-12-10-22(11-13-28(36)37)19-27(26)40-17-5-15-30(31,32)33/h3-4,6-10,12,18-20H,5,11,13-17H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid has a molecular weight of 558.60 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 69114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).