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

C23H28F2N4O3 — CID 166989327

IUPAC4-(5-ethyl-3-hydroxy-4-methyl-3H-1,2,4-triazol-2-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(N2N=C(CC)N(C)C2O)c(F)cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C23H28F2N4O3/c1-5-9-14(3)32-20-13-19(29-23(31)28(4)21(6-2)27-29)17(25)12-15(20)22(30)26-18-11-8-7-10-16(18)24/h7-8,10-14,23,31H,5-6,9H2,1-4H3,(H,26,30)/t14-,23?/m0/s1
InChIKeyWYOLLPLKVXIQDL-JRQMZCAUSA-N
MW446.50 g/mol
LogP4.54
Rot. Bonds8

About 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

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 (PubChem CID 166989327) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(5-ethyl-3-hydroxy-4-methyl-3H-1,2,4-triazol-2-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
PubChem CID166989327
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name4-(5-ethyl-3-hydroxy-4-methyl-3H-1,2,4-triazol-2-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-pentan-2-yl]oxybenzamide
SMILESCCC[C@H](C)Oc1cc(N2N=C(CC)N(C)C2O)c(F)cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C23H28F2N4O3/c1-5-9-14(3)32-20-13-19(29-23(31)28(4)21(6-2)27-29)17(25)12-15(20)22(30)26-18-11-8-7-10-16(18)24/h7-8,10-14,23,31H,5-6,9H2,1-4H3,(H,26,30)/t14-,23?/m0/s1
InChIKeyWYOLLPLKVXIQDL-JRQMZCAUSA-N
XLogP4.54
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
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)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593
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
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470225
N-(2-methylphenyl)-2-pentan-2-yloxybenzamide
CID 175710729
4-bromo-N-(2-chloro-6-fluorophenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470072
N-(2-chloro-6-fluorophenyl)-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 134474277
4-(4-cyclopropyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469907
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
N-(2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](C)Oc1cc(N2N=C(CC)N(C)C2O)c(F)cc1C(=O)Nc1ccccc1F.
What is the InChIKey of 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?
The InChIKey is WYOLLPLKVXIQDL-JRQMZCAUSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-5-9-14(3)32-20-13-19(29-23(31)28(4)21(6-2)27-29)17(25)12-15(20)22(30)26-18-11-8-7-10-16(18)24/h7-8,10-14,23,31H,5-6,9H2,1-4H3,(H,26,30)/t14-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166989327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).