tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C21H25F4N3O4 — CID 134469753

IUPACtert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@H](Oc1cc(-n2nc(C3CCC3)n(C)c2=O)c(F)cc1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H25F4N3O4/c1-11(21(23,24)25)31-16-10-15(14(22)9-13(16)18(29)32-20(2,3)4)28-19(30)27(5)17(26-28)12-7-6-8-12/h9-12H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyFUASEPVJJDIRLH-NSHDSACASA-N
MW459.44 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 134469753) has the molecular formula C21H25F4N3O4 and a molecular weight of 459.44 g/mol. Its IUPAC name is tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID134469753
Molecular FormulaC21H25F4N3O4
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@H](Oc1cc(-n2nc(C3CCC3)n(C)c2=O)c(F)cc1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H25F4N3O4/c1-11(21(23,24)25)31-16-10-15(14(22)9-13(16)18(29)32-20(2,3)4)28-19(30)27(5)17(26-28)12-7-6-8-12/h9-12H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyFUASEPVJJDIRLH-NSHDSACASA-N
XLogP4.26
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 134470316
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 146483845
1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 147003100
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
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 134470299
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-(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
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 175713564
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
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
5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 134469753) is tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is C[C@H](Oc1cc(-n2nc(C3CCC3)n(C)c2=O)c(F)cc1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is FUASEPVJJDIRLH-NSHDSACASA-N. The full InChI is InChI=1S/C21H25F4N3O4/c1-11(21(23,24)25)31-16-10-15(14(22)9-13(16)18(29)32-20(2,3)4)28-19(30)27(5)17(26-28)12-7-6-8-12/h9-12H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 459.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 134469753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).