1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

C17H16F3N3O2S — CID 71459376

IUPAC1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1[11CH3]
InChIInChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3/i2-1
InChIKeyOSFITLUTZVXDRB-JVVVGQRLSA-N
MW382.40 g/mol
LogP3.53
Rot. Bonds5

About 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (PubChem CID 71459376) has the molecular formula C17H16F3N3O2S and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
PubChem CID71459376
Molecular FormulaC17H16F3N3O2S
Molecular Weight382.40 g/mol
Exact Mass382.10
IUPAC Name1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1[11CH3]
InChIInChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3/i2-1
InChIKeyOSFITLUTZVXDRB-JVVVGQRLSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The IUPAC name of 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (CID 71459376) is 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1[11CH3].
What is the InChIKey of 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The InChIKey is OSFITLUTZVXDRB-JVVVGQRLSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3/i2-1.
What are the key properties of 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole has a molecular weight of 382.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(111C)methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is sourced from PubChem (CID 71459376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).