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

C24H29FN4O3 — CID 134469809

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29FN4O3/c1-6-8-16(4)32-21-14-20(29-24(31)28(5)22(7-2)27-29)19(25)13-18(21)23(30)26-17-11-9-15(3)10-12-17/h9-14,16H,6-8H2,1-5H3,(H,26,30)/t16-/m0/s1
InChIKeyJWWZJOWUSJDLSE-INIZCTEOSA-N
MW440.52 g/mol
LogP4.40
Rot. Bonds8

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

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134469809) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
PubChem CID134469809
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29FN4O3/c1-6-8-16(4)32-21-14-20(29-24(31)28(5)22(7-2)27-29)19(25)13-18(21)23(30)26-17-11-9-15(3)10-12-17/h9-14,16H,6-8H2,1-5H3,(H,26,30)/t16-/m0/s1
InChIKeyJWWZJOWUSJDLSE-INIZCTEOSA-N
XLogP4.40
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
The IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (CID 134469809) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-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)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
The canonical SMILES for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
The InChIKey is JWWZJOWUSJDLSE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-6-8-16(4)32-21-14-20(29-24(31)28(5)22(7-2)27-29)19(25)13-18(21)23(30)26-17-11-9-15(3)10-12-17/h9-14,16H,6-8H2,1-5H3,(H,26,30)/t16-/m0/s1.
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 440.52 g/mol, XLogP of 4.40, 8 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)-5-fluoro-N-(4-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).