4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide

C24H28F2N4O3 — CID 134470039

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F
InChIInChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyQRBHBDOLPLEKQK-HNNXBMFYSA-N
MW458.51 g/mol
LogP4.54
Rot. Bonds8

About 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134470039) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-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-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
PubChem CID134470039
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F
InChIInChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyQRBHBDOLPLEKQK-HNNXBMFYSA-N
XLogP4.54
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide with MolForge

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Related Compounds

Orludodstat
CID 134470179
US10815215, Example 221
CID 134470198
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
US10815215, Example 21
CID 134469745
US10815215, Example 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791
US10815215, Example 68
CID 134469805

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-(2-fluoro-6-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-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (CID 134470039) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-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-(2-fluoro-6-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-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
The InChIKey is QRBHBDOLPLEKQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1.
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 458.51 g/mol, XLogP of 4.54, 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-(2-fluoro-6-methylphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134470039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).