tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H29F6N3O6S — CID 177303974

IUPACtert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1cnc2cc(OC[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21
InChIInChI=1S/C24H29F6N3O6S/c1-13(2)32-12-31-19-10-16(9-18(20(19)32)23(25,26)27)37-11-15-8-17(39-40(35,36)24(28,29)30)7-14(3)33(15)21(34)38-22(4,5)6/h7,9-10,12-15H,8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyFGUSLMOAQKXYLX-GJZGRUSLSA-N
MW601.57 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177303974) has the molecular formula C24H29F6N3O6S and a molecular weight of 601.57 g/mol. Its IUPAC name is tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177303974
Molecular FormulaC24H29F6N3O6S
Molecular Weight601.57 g/mol
Exact Mass601.17
IUPAC Nametert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1cnc2cc(OC[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21
InChIInChI=1S/C24H29F6N3O6S/c1-13(2)32-12-31-19-10-16(9-18(20(19)32)23(25,26)27)37-11-15-8-17(39-40(35,36)24(28,29)30)7-14(3)33(15)21(34)38-22(4,5)6/h7,9-10,12-15H,8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyFGUSLMOAQKXYLX-GJZGRUSLSA-N
XLogP6.16
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 177304414
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 177304344
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
CID 177304019
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfonyloxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395884
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177303974) is tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)n1cnc2cc(OC[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21.
What is the InChIKey of tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FGUSLMOAQKXYLX-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H29F6N3O6S/c1-13(2)32-12-31-19-10-16(9-18(20(19)32)23(25,26)27)37-11-15-8-17(39-40(35,36)24(28,29)30)7-14(3)33(15)21(34)38-22(4,5)6/h7,9-10,12-15H,8,11H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177303974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).