3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid

C26H32F3NO4 — CID 143435737

IUPAC3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCc1cc(C)c(-c2cc(CCC(=O)O)ccc2OC(F)(F)F)cc1N(CC)C(=O)C(C)(C)C
InChIInChI=1S/C26H32F3NO4/c1-7-18-13-16(3)19(15-21(18)30(8-2)24(33)25(4,5)6)20-14-17(10-12-23(31)32)9-11-22(20)34-26(27,28)29/h9,11,13-15H,7-8,10,12H2,1-6H3,(H,31,32)
InChIKeySLCFYDMILQTLFY-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.54
Rot. Bonds8

About 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid

3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 143435737) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID143435737
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCc1cc(C)c(-c2cc(CCC(=O)O)ccc2OC(F)(F)F)cc1N(CC)C(=O)C(C)(C)C
InChIInChI=1S/C26H32F3NO4/c1-7-18-13-16(3)19(15-21(18)30(8-2)24(33)25(4,5)6)20-14-17(10-12-23(31)32)9-11-22(20)34-26(27,28)29/h9,11,13-15H,7-8,10,12H2,1-6H3,(H,31,32)
InChIKeySLCFYDMILQTLFY-UHFFFAOYSA-N
XLogP6.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid (CID 143435737) is 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid is CCc1cc(C)c(-c2cc(CCC(=O)O)ccc2OC(F)(F)F)cc1N(CC)C(=O)C(C)(C)C.
What is the InChIKey of 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is SLCFYDMILQTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-7-18-13-16(3)19(15-21(18)30(8-2)24(33)25(4,5)6)20-14-17(10-12-23(31)32)9-11-22(20)34-26(27,28)29/h9,11,13-15H,7-8,10,12H2,1-6H3,(H,31,32).
What are the key properties of 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid?
3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 479.54 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 143435737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).