1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone

C22H23F2N3O4S — CID 112836711

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F2N3O4S/c1-32(29,30)14-21-25-18-4-2-3-5-19(18)27(21)13-22(28)26-10-8-16(9-11-26)31-20-7-6-15(23)12-17(20)24/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyQJHYGGHUEAQKER-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 112836711) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
PubChem CID112836711
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F2N3O4S/c1-32(29,30)14-21-25-18-4-2-3-5-19(18)27(21)13-22(28)26-10-8-16(9-11-26)31-20-7-6-15(23)12-17(20)24/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyQJHYGGHUEAQKER-UHFFFAOYSA-N
XLogP2.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone (CID 112836711) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone is CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone?
The InChIKey is QJHYGGHUEAQKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-32(29,30)14-21-25-18-4-2-3-5-19(18)27(21)13-22(28)26-10-8-16(9-11-26)31-20-7-6-15(23)12-17(20)24/h2-7,12,16H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 463.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 112836711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).