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

C19H15Cl2FN4O3 — CID 121399110

IUPAC3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl2FN4O3/c1-19(18(28)29,11-2-4-12(22)5-3-11)8-23-17(27)16-14(20)6-13(7-15(16)21)26-9-24-25-10-26/h2-7,9-10H,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyBZJYIUGSCXOCGU-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.49
Rot. Bonds6

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

3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 121399110) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID121399110
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl2FN4O3/c1-19(18(28)29,11-2-4-12(22)5-3-11)8-23-17(27)16-14(20)6-13(7-15(16)21)26-9-24-25-10-26/h2-7,9-10H,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyBZJYIUGSCXOCGU-UHFFFAOYSA-N
XLogP3.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.49
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)-2-methylpropanoic acid with MolForge

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Related Compounds

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
[[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
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251
2-chloro-N-[(1R)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 51495988
2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 51495989

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)-2-methylpropanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid (CID 121399110) is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid is CC(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is BZJYIUGSCXOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c1-19(18(28)29,11-2-4-12(22)5-3-11)8-23-17(27)16-14(20)6-13(7-15(16)21)26-9-24-25-10-26/h2-7,9-10H,8H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid?
3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 437.26 g/mol, XLogP of 3.49, 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)-2-methylpropanoic acid is sourced from PubChem (CID 121399110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).