3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid

C18H13Cl2FN4O3 — CID 121399251

IUPAC3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C18H13Cl2FN4O3/c19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h1-6,8-9,13H,7H2,(H,22,26)(H,27,28)
InChIKeyWCXUMMJXDRVLAY-UHFFFAOYSA-N
MW423.23 g/mol
LogP3.31
Rot. Bonds6

About 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid

3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid (PubChem CID 121399251) has the molecular formula C18H13Cl2FN4O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
PubChem CID121399251
Molecular FormulaC18H13Cl2FN4O3
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C18H13Cl2FN4O3/c19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h1-6,8-9,13H,7H2,(H,22,26)(H,27,28)
InChIKeyWCXUMMJXDRVLAY-UHFFFAOYSA-N
XLogP3.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

2-chloro-N-[1-(3-fluorophenyl)cyclopentyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16673485
2-chloro-N-[1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16677584
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
CID 121399089
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
CID 121399112
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399154
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
Methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
CID 121399289

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid (CID 121399251) is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid is O=C(NCC(C(=O)O)c1ccc(F)cc1)c1c(Cl)cc(-n2cnnc2)cc1Cl.
What is the InChIKey of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid?
The InChIKey is WCXUMMJXDRVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O3/c19-14-5-12(25-8-23-24-9-25)6-15(20)16(14)17(26)22-7-13(18(27)28)10-1-3-11(21)4-2-10/h1-6,8-9,13H,7H2,(H,22,26)(H,27,28).
What are the key properties of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid?
3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid has a molecular weight of 423.23 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 121399251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).