2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol

C18H18F3N3O3S — CID 67041377

IUPAC2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1CCO
InChIInChI=1S/C18H18F3N3O3S/c1-12-14(22-7-6-16(12)27-11-18(19,20)21)10-28(26)17-23-13-4-2-3-5-15(13)24(17)8-9-25/h2-7,25H,8-11H2,1H3
InChIKeyJOGRWXZFWUDPQG-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.98
Rot. Bonds7

About 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol

2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol (PubChem CID 67041377) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol
PubChem CID67041377
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1CCO
InChIInChI=1S/C18H18F3N3O3S/c1-12-14(22-7-6-16(12)27-11-18(19,20)21)10-28(26)17-23-13-4-2-3-5-15(13)24(17)8-9-25/h2-7,25H,8-11H2,1H3
InChIKeyJOGRWXZFWUDPQG-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 18541203
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 58409136
1-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethyl benzoate
CID 10229633
3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate
CID 163784308
N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide
CID 173027647
sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
CID 20786378
[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate
CID 91226363
2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
CID 154165383
ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate
CID 59769487
sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate
CID 20786484
2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
CID 66880111
ethane-1,2-diol;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 53356984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol (CID 67041377) is 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1CCO.
What is the InChIKey of 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol?
The InChIKey is JOGRWXZFWUDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-12-14(22-7-6-16(12)27-11-18(19,20)21)10-28(26)17-23-13-4-2-3-5-15(13)24(17)8-9-25/h2-7,25H,8-11H2,1H3.
What are the key properties of 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol?
2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol has a molecular weight of 413.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 67041377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).