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

C48H42F9N9O6S3 — CID 87259798

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/3C16H14F3N3O2S/c3*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h3*2-7H,8-9H2,1H3,(H,21,22)
InChIKeyYMENDMRRJWRLGF-UHFFFAOYSA-N
MW1108.10 g/mol
LogP10.55
Rot. Bonds15

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

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 87259798) has the molecular formula C48H42F9N9O6S3 and a molecular weight of 1108.10 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID87259798
Molecular FormulaC48H42F9N9O6S3
Molecular Weight1108.10 g/mol
Exact Mass1107.23
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/3C16H14F3N3O2S/c3*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h3*2-7H,8-9H2,1H3,(H,21,22)
InChIKeyYMENDMRRJWRLGF-UHFFFAOYSA-N
XLogP10.55
TPSA203.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.10
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 87259798) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is YMENDMRRJWRLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14F3N3O2S/c3*1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h3*2-7H,8-9H2,1H3,(H,21,22).
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 1108.10 g/mol, XLogP of 10.55, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 87259798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).