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

C19H15Cl2FN4O3 — CID 121399099

IUPAC3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)18(27)23-8-14(19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14H,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyMOBMTVRZNQXFEP-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.62
Rot. Bonds6

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

3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid (PubChem CID 121399099) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
PubChem CID121399099
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)18(27)23-8-14(19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14H,8H2,1H3,(H,23,27)(H,28,29)
InChIKeyMOBMTVRZNQXFEP-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 116
CID 138403921
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-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399154
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-lambda5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399179

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid (CID 121399099) is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid?
The InChIKey is MOBMTVRZNQXFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)18(27)23-8-14(19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14H,8H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid?
3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid has a molecular weight of 437.26 g/mol, XLogP of 3.62, 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-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 121399099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).