3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one

C27H31F3N2O6S — CID 165045753

IUPAC3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
SMILESCC(F)C(F)(F)Oc1cccc(-n2c(=O)n([C@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C27H31F3N2O6S/c1-16(28)27(29,30)38-20-8-6-7-19(12-20)32-21-10-9-18(23(33)13-26(5)14-39(36,37)15-26)11-22(21)31(24(32)34)17(2)25(3,4)35/h6-12,16-17,35H,13-15H2,1-5H3/t16?,17-/m1/s1
InChIKeyWHBYWBGZVFMUIE-ZYMOGRSISA-N
MW568.61 g/mol
LogP4.46
Rot. Bonds9

About 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one

3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one (PubChem CID 165045753) has the molecular formula C27H31F3N2O6S and a molecular weight of 568.61 g/mol. Its IUPAC name is 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
PubChem CID165045753
Molecular FormulaC27H31F3N2O6S
Molecular Weight568.61 g/mol
Exact Mass568.19
IUPAC Name3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
SMILESCC(F)C(F)(F)Oc1cccc(-n2c(=O)n([C@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C27H31F3N2O6S/c1-16(28)27(29,30)38-20-8-6-7-19(12-20)32-21-10-9-18(23(33)13-26(5)14-39(36,37)15-26)11-22(21)31(24(32)34)17(2)25(3,4)35/h6-12,16-17,35H,13-15H2,1-5H3/t16?,17-/m1/s1
InChIKeyWHBYWBGZVFMUIE-ZYMOGRSISA-N
XLogP4.46
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one with MolForge

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Related Compounds

3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165069744
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165110326
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164964087
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 165060744
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
CID 164988496
1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 165009420

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one?
The IUPAC name of 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one (CID 165045753) is 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one.
What is the SMILES notation for 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one?
The canonical SMILES for 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one is CC(F)C(F)(F)Oc1cccc(-n2c(=O)n([C@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1.
What is the InChIKey of 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one?
The InChIKey is WHBYWBGZVFMUIE-ZYMOGRSISA-N. The full InChI is InChI=1S/C27H31F3N2O6S/c1-16(28)27(29,30)38-20-8-6-7-19(12-20)32-21-10-9-18(23(33)13-26(5)14-39(36,37)15-26)11-22(21)31(24(32)34)17(2)25(3,4)35/h6-12,16-17,35H,13-15H2,1-5H3/t16?,17-/m1/s1.
What are the key properties of 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one?
3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one has a molecular weight of 568.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one is sourced from PubChem (CID 165045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).