(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide

C29H45F6N5O4SSi — CID 171778871

IUPAC(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide
SMILESC[C@H](c1ccc2c(c1)nc([C@H](COC(C)(C)C(F)(F)F)N[S@](=O)C(C)(C)C)n2COCC[Si](C)(C)C)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C29H45F6N5O4SSi/c1-18(39-15-23(28(30,31)32)37-25(39)41)19-10-11-22-20(14-19)36-24(40(22)17-43-12-13-46(7,8)9)21(38-45(42)26(2,3)4)16-44-27(5,6)29(33,34)35/h10-11,14,18,21,23,38H,12-13,15-17H2,1-9H3,(H,37,41)/t18-,21+,23+,45-/m1/s1
InChIKeyIICQDCHYGIWBOO-UCOROAOGSA-N
MW701.85 g/mol
LogP6.82
Rot. Bonds13

About (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide (PubChem CID 171778871) has the molecular formula C29H45F6N5O4SSi and a molecular weight of 701.85 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide
PubChem CID171778871
Molecular FormulaC29H45F6N5O4SSi
Molecular Weight701.85 g/mol
Exact Mass701.29
IUPAC Name(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide
SMILESC[C@H](c1ccc2c(c1)nc([C@H](COC(C)(C)C(F)(F)F)N[S@](=O)C(C)(C)C)n2COCC[Si](C)(C)C)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C29H45F6N5O4SSi/c1-18(39-15-23(28(30,31)32)37-25(39)41)19-10-11-22-20(14-19)36-24(40(22)17-43-12-13-46(7,8)9)21(38-45(42)26(2,3)4)16-44-27(5,6)29(33,34)35/h10-11,14,18,21,23,38H,12-13,15-17H2,1-9H3,(H,37,41)/t18-,21+,23+,45-/m1/s1
InChIKeyIICQDCHYGIWBOO-UCOROAOGSA-N
XLogP6.82
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide (CID 171778871) is (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide is C[C@H](c1ccc2c(c1)nc([C@H](COC(C)(C)C(F)(F)F)N[S@](=O)C(C)(C)C)n2COCC[Si](C)(C)C)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide?
The InChIKey is IICQDCHYGIWBOO-UCOROAOGSA-N. The full InChI is InChI=1S/C29H45F6N5O4SSi/c1-18(39-15-23(28(30,31)32)37-25(39)41)19-10-11-22-20(14-19)36-24(40(22)17-43-12-13-46(7,8)9)21(38-45(42)26(2,3)4)16-44-27(5,6)29(33,34)35/h10-11,14,18,21,23,38H,12-13,15-17H2,1-9H3,(H,37,41)/t18-,21+,23+,45-/m1/s1.
What are the key properties of (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide has a molecular weight of 701.85 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide is sourced from PubChem (CID 171778871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).