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

C24H29FN4O4 — CID 134469745

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H29FN4O4/c1-6-8-15(3)33-21-14-20(29-24(31)28(4)22(7-2)27-29)19(25)13-18(21)23(30)26-16-9-11-17(32-5)12-10-16/h9-15H,6-8H2,1-5H3,(H,26,30)/t15-/m0/s1
InChIKeyVEKGHHIJJUUGGP-HNNXBMFYSA-N
MW456.52 g/mol
LogP4.10
Rot. Bonds9

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

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134469745) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-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-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
PubChem CID134469745
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H29FN4O4/c1-6-8-15(3)33-21-14-20(29-24(31)28(4)22(7-2)27-29)19(25)13-18(21)23(30)26-16-9-11-17(32-5)12-10-16/h9-15H,6-8H2,1-5H3,(H,26,30)/t15-/m0/s1
InChIKeyVEKGHHIJJUUGGP-HNNXBMFYSA-N
XLogP4.10
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Orludodstat
CID 134470179
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 10434776
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-4-[3-(4-phenoxy-phenyl)-ureido]-benzamide
CID 10480652
N-(2-Diethylamino-ethyl)-2-ethoxy-4-[3-(4-phenoxy-phenyl)-ureido]-benzamide
CID 44394855
N-(2-Diethylamino-ethyl)-2-methoxy-4-[1-methyl-3-(4-phenoxy-phenyl)-ureido]-benzamide
CID 44394908
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-phenoxy-phenyl)-ureido]-benzamide
CID 44395019
US10815215, Example 17
CID 134470039
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-methyl-3-(4-phenoxy-phenyl)-ureido]-benzamide
CID 44395001
US10815215, Example 182
CID 134469746

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-methoxyphenyl)-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-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide (CID 134469745) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
The InChIKey is VEKGHHIJJUUGGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-6-8-15(3)33-21-14-20(29-24(31)28(4)22(7-2)27-29)19(25)13-18(21)23(30)26-16-9-11-17(32-5)12-10-16/h9-15H,6-8H2,1-5H3,(H,26,30)/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-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(4-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)-2-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134469745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).