5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H23F4N5O5 — CID 134469882

IUPAC5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCOc1nccc(C)c1NC(=O)c1cc(F)c(-n2nc([C@H](C)O)n(C)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C22H23F4N5O5/c1-10-6-7-27-20(35-5)17(10)28-19(33)13-8-14(23)15(9-16(13)36-12(3)22(24,25)26)31-21(34)30(4)18(29-31)11(2)32/h6-9,11-12,32H,1-5H3,(H,28,33)/t11-,12-/m0/s1
InChIKeyOEJVEXXFGJDXNL-RYUDHWBXSA-N
MW513.45 g/mol
LogP3.06
Rot. Bonds7

About 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469882) has the molecular formula C22H23F4N5O5 and a molecular weight of 513.45 g/mol. Its IUPAC name is 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469882
Molecular FormulaC22H23F4N5O5
Molecular Weight513.45 g/mol
Exact Mass513.16
IUPAC Name5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCOc1nccc(C)c1NC(=O)c1cc(F)c(-n2nc([C@H](C)O)n(C)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C22H23F4N5O5/c1-10-6-7-27-20(35-5)17(10)28-19(33)13-8-14(23)15(9-16(13)36-12(3)22(24,25)26)31-21(34)30(4)18(29-31)11(2)32/h6-9,11-12,32H,1-5H3,(H,28,33)/t11-,12-/m0/s1
InChIKeyOEJVEXXFGJDXNL-RYUDHWBXSA-N
XLogP3.06
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381421
2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134470183
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381377
5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-pentan-2-yl]oxybenzamide
CID 142335905
2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
CID 134474081
N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134469922
4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469897
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-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 134474142
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473929
1-[4-[(2,6-difluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134470328

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469882) is 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is COc1nccc(C)c1NC(=O)c1cc(F)c(-n2nc([C@H](C)O)n(C)c2=O)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is OEJVEXXFGJDXNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H23F4N5O5/c1-10-6-7-27-20(35-5)17(10)28-19(33)13-8-14(23)15(9-16(13)36-12(3)22(24,25)26)31-21(34)30(4)18(29-31)11(2)32/h6-9,11-12,32H,1-5H3,(H,28,33)/t11-,12-/m0/s1.
What are the key properties of 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 513.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).