2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile

C17H13F3N4OS — CID 162764976

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C17H13F3N4OS/c1-10-14(22-5-4-15(10)25-9-17(18,19)20)8-26-16-23-12-3-2-11(7-21)6-13(12)24-16/h2-6H,8-9H2,1H3,(H,23,24)
InChIKeyLOXUBNYLFPKSTM-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.37
Rot. Bonds5

About 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 162764976) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
PubChem CID162764976
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C17H13F3N4OS/c1-10-14(22-5-4-15(10)25-9-17(18,19)20)8-26-16-23-12-3-2-11(7-21)6-13(12)24-16/h2-6H,8-9H2,1H3,(H,23,24)
InChIKeyLOXUBNYLFPKSTM-UHFFFAOYSA-N
XLogP4.37
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile (CID 162764976) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile is Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is LOXUBNYLFPKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c1-10-14(22-5-4-15(10)25-9-17(18,19)20)8-26-16-23-12-3-2-11(7-21)6-13(12)24-16/h2-6H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 378.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 162764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).