2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide

C22H33FN4O4 — CID 134470201

IUPAC2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide
SMILESCCCCOc1cc(-n2nc(C(C)(C)O)n(C)c2=O)c(F)cc1C(=O)NC(CC)CC
InChIInChI=1S/C22H33FN4O4/c1-7-10-11-31-18-13-17(27-21(29)26(6)20(25-27)22(4,5)30)16(23)12-15(18)19(28)24-14(8-2)9-3/h12-14,30H,7-11H2,1-6H3,(H,24,28)
InChIKeyTXGWAEXNJCGOHD-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.03
Rot. Bonds10

About 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide

2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide (PubChem CID 134470201) has the molecular formula C22H33FN4O4 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide
PubChem CID134470201
Molecular FormulaC22H33FN4O4
Molecular Weight436.53 g/mol
Exact Mass436.25
IUPAC Name2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide
SMILESCCCCOc1cc(-n2nc(C(C)(C)O)n(C)c2=O)c(F)cc1C(=O)NC(CC)CC
InChIInChI=1S/C22H33FN4O4/c1-7-10-11-31-18-13-17(27-21(29)26(6)20(25-27)22(4,5)30)16(23)12-15(18)19(28)24-14(8-2)9-3/h12-14,30H,7-11H2,1-6H3,(H,24,28)
InChIKeyTXGWAEXNJCGOHD-UHFFFAOYSA-N
XLogP3.03
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134469869
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
CID 142335818
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
1-methyl-N-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78890303
4-bromo-2-fluoro-N-pentan-3-ylbenzamide
CID 24698331
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
5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470320
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-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
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
5-fluoro-N-(2-hydroxypropyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxybenzamide
CID 134469972

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide?
The IUPAC name of 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide (CID 134470201) is 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide?
The canonical SMILES for 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide is CCCCOc1cc(-n2nc(C(C)(C)O)n(C)c2=O)c(F)cc1C(=O)NC(CC)CC.
What is the InChIKey of 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide?
The InChIKey is TXGWAEXNJCGOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O4/c1-7-10-11-31-18-13-17(27-21(29)26(6)20(25-27)22(4,5)30)16(23)12-15(18)19(28)24-14(8-2)9-3/h12-14,30H,7-11H2,1-6H3,(H,24,28).
What are the key properties of 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide?
2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide has a molecular weight of 436.53 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-fluoro-4-[3-(2-hydroxypropan-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 134470201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).