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

C19H15Cl2FN4O3 — CID 121399112

IUPAC[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C(=O)ONC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl2FN4O3/c1-19(2,11-3-5-12(22)6-4-11)18(28)29-25-17(27)16-14(20)7-13(8-15(16)21)26-9-23-24-10-26/h3-10H,1-2H3,(H,25,27)
InChIKeyNDGJRAUZNNVUSP-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.88
Rot. Bonds4

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

[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 121399112) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
PubChem CID121399112
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C(=O)ONC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl2FN4O3/c1-19(2,11-3-5-12(22)6-4-11)18(28)29-25-17(27)16-14(20)7-13(8-15(16)21)26-9-23-24-10-26/h3-10H,1-2H3,(H,25,27)
InChIKeyNDGJRAUZNNVUSP-UHFFFAOYSA-N
XLogP3.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(3-fluorophenyl)cyclopentyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16673485
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
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)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251
2-chloro-N-(4-fluorophenyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
CID 6459394
Methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
CID 121399129
3-[[2-Chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
CID 121399164
Ethyl 3-amino-2-(4-fluorophenyl)propanoate;ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate;hydrochloride
CID 121399193
3-[[2-Chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid
CID 121399216
Ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
CID 121399318
2-chloro-N-(4-ethylphenyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
CID 6459313

Frequently Asked Questions

What is the IUPAC name of [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate?
The IUPAC name of [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate (CID 121399112) is [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate is CC(C)(C(=O)ONC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate?
The InChIKey is NDGJRAUZNNVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c1-19(2,11-3-5-12(22)6-4-11)18(28)29-25-17(27)16-14(20)7-13(8-15(16)21)26-9-23-24-10-26/h3-10H,1-2H3,(H,25,27).
What are the key properties of [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate?
[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 437.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 121399112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).