2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide

C22H23ClF2N4O3 — CID 134469928

IUPAC2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
SMILESCCCCOc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C22H23ClF2N4O3/c1-4-6-10-32-18-12-17(29-22(31)28(3)19(5-2)27-29)16(25)11-13(18)21(30)26-20-14(23)8-7-9-15(20)24/h7-9,11-12H,4-6,10H2,1-3H3,(H,26,30)
InChIKeyHEPYKBLASBFAOQ-UHFFFAOYSA-N
MW464.90 g/mol
LogP4.50
Rot. Bonds8

About 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide

2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide (PubChem CID 134469928) has the molecular formula C22H23ClF2N4O3 and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
PubChem CID134469928
Molecular FormulaC22H23ClF2N4O3
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
SMILESCCCCOc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C22H23ClF2N4O3/c1-4-6-10-32-18-12-17(29-22(31)28(3)19(5-2)27-29)16(25)11-13(18)21(30)26-20-14(23)8-7-9-15(20)24/h7-9,11-12H,4-6,10H2,1-3H3,(H,26,30)
InChIKeyHEPYKBLASBFAOQ-UHFFFAOYSA-N
XLogP4.50
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470393
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470196
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470286
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470397
N-(2,6-difluorophenyl)-4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470197
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593
N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide
CID 134469939
N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
CID 134470035
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-pentan-2-yloxybenzamide
CID 134474277
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
N-(2-chloro-6-fluorophenyl)-4-[4-cyclopropyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470310

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide?
The IUPAC name of 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide (CID 134469928) is 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide.
What is the SMILES notation for 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide?
The canonical SMILES for 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide is CCCCOc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide?
The InChIKey is HEPYKBLASBFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3/c1-4-6-10-32-18-12-17(29-22(31)28(3)19(5-2)27-29)16(25)11-13(18)21(30)26-20-14(23)8-7-9-15(20)24/h7-9,11-12H,4-6,10H2,1-3H3,(H,26,30).
What are the key properties of 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide?
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide has a molecular weight of 464.90 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide is sourced from PubChem (CID 134469928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).