4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide

C25H31FN4O3 — CID 134470329

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1CC
InChIInChI=1S/C25H31FN4O3/c1-6-11-16(4)33-22-15-21(30-25(32)29(5)23(8-3)28-30)19(26)14-18(22)24(31)27-20-13-10-9-12-17(20)7-2/h9-10,12-16H,6-8,11H2,1-5H3,(H,27,31)/t16-/m0/s1
InChIKeyRVZAGISAKHZDKL-INIZCTEOSA-N
MW454.55 g/mol
LogP4.65
Rot. Bonds9

About 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134470329) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
PubChem CID134470329
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1CC
InChIInChI=1S/C25H31FN4O3/c1-6-11-16(4)33-22-15-21(30-25(32)29(5)23(8-3)28-30)19(26)14-18(22)24(31)27-20-13-10-9-12-17(20)7-2/h9-10,12-16H,6-8,11H2,1-5H3,(H,27,31)/t16-/m0/s1
InChIKeyRVZAGISAKHZDKL-INIZCTEOSA-N
XLogP4.65
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
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
[2-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzoyl]amino]-3-methylphenyl]carbamic acid
CID 146483862
4-(5-ethyl-3-hydroxy-4-methyl-3H-1,2,4-triazol-2-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
CID 166989327
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
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
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 146483845
2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 146483796
2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
CID 160653861
N-(3-chloro-4-pyridinyl)-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 134473885

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide?
The IUPAC name of 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) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide.
What is the SMILES notation for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide?
The canonical SMILES for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1CC.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide?
The InChIKey is RVZAGISAKHZDKL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-6-11-16(4)33-22-15-21(30-25(32)29(5)23(8-3)28-30)19(26)14-18(22)24(31)27-20-13-10-9-12-17(20)7-2/h9-10,12-16H,6-8,11H2,1-5H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 454.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134470329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).