3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid

C23H27FN4O2 — CID 154686623

IUPAC3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
SMILESCCC(CC)C(c1ccc(Nc2ccc(CCC(=O)O)c(F)c2)cc1)n1cncn1
InChIInChI=1S/C23H27FN4O2/c1-3-16(4-2)23(28-15-25-14-26-28)18-6-9-19(10-7-18)27-20-11-5-17(21(24)13-20)8-12-22(29)30/h5-7,9-11,13-16,23,27H,3-4,8,12H2,1-2H3,(H,29,30)
InChIKeyCEJLBFGXIOXIMU-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.20
Rot. Bonds10

About 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid

3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid (PubChem CID 154686623) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
PubChem CID154686623
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
SMILESCCC(CC)C(c1ccc(Nc2ccc(CCC(=O)O)c(F)c2)cc1)n1cncn1
InChIInChI=1S/C23H27FN4O2/c1-3-16(4-2)23(28-15-25-14-26-28)18-6-9-19(10-7-18)27-20-11-5-17(21(24)13-20)8-12-22(29)30/h5-7,9-11,13-16,23,27H,3-4,8,12H2,1-2H3,(H,29,30)
InChIKeyCEJLBFGXIOXIMU-UHFFFAOYSA-N
XLogP5.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]acetamide
CID 22603030
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]azete-2-carboxamide
CID 142659880
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline
CID 154686613
6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
CID 154686648
2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine
CID 154686617
4-[4-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
CID 154686668
5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]-1H-indole
CID 154686601
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
CID 167971233
5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid
CID 142452914
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid (CID 154686623) is 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid is CCC(CC)C(c1ccc(Nc2ccc(CCC(=O)O)c(F)c2)cc1)n1cncn1.
What is the InChIKey of 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid?
The InChIKey is CEJLBFGXIOXIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-3-16(4-2)23(28-15-25-14-26-28)18-6-9-19(10-7-18)27-20-11-5-17(21(24)13-20)8-12-22(29)30/h5-7,9-11,13-16,23,27H,3-4,8,12H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid?
3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 154686623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).