ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate

C48H51F5N8O12S2 — CID 161183126

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1COCC(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC(F)F
InChIInChI=1S/C25H27F3N4O6S.C23H24F2N4O6S/c1-2-38-24(34)20-12-19(13-29)22(30-21(20)14-37-16-25(26,27)28)32-10-8-18(9-11-32)23(33)31-39(35,36)15-17-6-4-3-5-7-17;1-2-34-22(31)18-12-17(13-26)19(27-21(18)35-23(24)25)29-10-8-16(9-11-29)20(30)28-36(32,33)14-15-6-4-3-5-7-15/h3-7,12,18H,2,8-11,14-16H2,1H3,(H,31,33);3-7,12,16,23H,2,8-11,14H2,1H3,(H,28,30)
InChIKeyUSSUEXGVRNCVFK-UHFFFAOYSA-N
MW1091.10 g/mol
LogP5.67
Rot. Bonds19

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate (PubChem CID 161183126) has the molecular formula C48H51F5N8O12S2 and a molecular weight of 1091.10 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate
PubChem CID161183126
Molecular FormulaC48H51F5N8O12S2
Molecular Weight1091.10 g/mol
Exact Mass1090.30
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1COCC(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC(F)F
InChIInChI=1S/C25H27F3N4O6S.C23H24F2N4O6S/c1-2-38-24(34)20-12-19(13-29)22(30-21(20)14-37-16-25(26,27)28)32-10-8-18(9-11-32)23(33)31-39(35,36)15-17-6-4-3-5-7-17;1-2-34-22(31)18-12-17(13-26)19(27-21(18)35-23(24)25)29-10-8-16(9-11-29)20(30)28-36(32,33)14-15-6-4-3-5-7-15/h3-7,12,18H,2,8-11,14-16H2,1H3,(H,31,33);3-7,12,16,23H,2,8-11,14H2,1H3,(H,28,30)
InChIKeyUSSUEXGVRNCVFK-UHFFFAOYSA-N
XLogP5.67
TPSA277.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.10
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
CID 68597206
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001817
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
CID 69169274
ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid
CID 68874236
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 24968182
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 87727628
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
CID 162148371
ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69168281
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate (CID 161183126) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1COCC(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC(F)F.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate?
The InChIKey is USSUEXGVRNCVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O6S.C23H24F2N4O6S/c1-2-38-24(34)20-12-19(13-29)22(30-21(20)14-37-16-25(26,27)28)32-10-8-18(9-11-32)23(33)31-39(35,36)15-17-6-4-3-5-7-17;1-2-34-22(31)18-12-17(13-26)19(27-21(18)35-23(24)25)29-10-8-16(9-11-29)20(30)28-36(32,33)14-15-6-4-3-5-7-15/h3-7,12,18H,2,8-11,14-16H2,1H3,(H,31,33);3-7,12,16,23H,2,8-11,14H2,1H3,(H,28,30).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate has a molecular weight of 1091.10 g/mol, XLogP of 5.67, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 161183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).