[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C20H20F2N4O4S — CID 55641198

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C20H20F2N4O4S/c21-20(22)26-17-6-2-1-5-16(17)24-18(26)13-30-19(27)14-7-10-25(11-8-14)31(28,29)15-4-3-9-23-12-15/h1-6,9,12,14,20H,7-8,10-11,13H2
InChIKeyBANAYGBFNPULCI-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.97
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641198) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641198
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C20H20F2N4O4S/c21-20(22)26-17-6-2-1-5-16(17)24-18(26)13-30-19(27)14-7-10-25(11-8-14)31(28,29)15-4-3-9-23-12-15/h1-6,9,12,14,20H,7-8,10-11,13H2
InChIKeyBANAYGBFNPULCI-UHFFFAOYSA-N
XLogP2.97
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16625178
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate
CID 94618093
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 167974641
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641198) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is O=C(OCc1nc2ccccc2n1C(F)F)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is BANAYGBFNPULCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c21-20(22)26-17-6-2-1-5-16(17)24-18(26)13-30-19(27)14-7-10-25(11-8-14)31(28,29)15-4-3-9-23-12-15/h1-6,9,12,14,20H,7-8,10-11,13H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).