1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate

C20H27F2N3O4S — CID 55773724

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OC(C)c2nc3ccccc3n2C(F)F)CC1
InChIInChI=1S/C20H27F2N3O4S/c1-3-4-13-30(27,28)24-11-9-15(10-12-24)19(26)29-14(2)18-23-16-7-5-6-8-17(16)25(18)20(21)22/h5-8,14-15,20H,3-4,9-13H2,1-2H3
InChIKeyVHSUBDQMWLWHKD-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.88
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate (PubChem CID 55773724) has the molecular formula C20H27F2N3O4S and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate
PubChem CID55773724
Molecular FormulaC20H27F2N3O4S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OC(C)c2nc3ccccc3n2C(F)F)CC1
InChIInChI=1S/C20H27F2N3O4S/c1-3-4-13-30(27,28)24-11-9-15(10-12-24)19(26)29-14(2)18-23-16-7-5-6-8-17(16)25(18)20(21)22/h5-8,14-15,20H,3-4,9-13H2,1-2H3
InChIKeyVHSUBDQMWLWHKD-UHFFFAOYSA-N
XLogP3.88
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylsulfonylpiperidine-4-carboxylate
CID 55507255
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55414432
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 134041184
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-butylsulfonyl-N-(1-phenylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 55806336
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 78799130
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 55606652
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 55380808

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate (CID 55773724) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate is CCCCS(=O)(=O)N1CCC(C(=O)OC(C)c2nc3ccccc3n2C(F)F)CC1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate?
The InChIKey is VHSUBDQMWLWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O4S/c1-3-4-13-30(27,28)24-11-9-15(10-12-24)19(26)29-14(2)18-23-16-7-5-6-8-17(16)25(18)20(21)22/h5-8,14-15,20H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-butylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55773724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).