(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C28H27FN4O5S — CID 15982931

IUPAC(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C28H27FN4O5S/c1-19-25(28(35)38-17-20-7-9-24(29)10-8-20)15-23(16-30)26(31-19)33-13-11-22(12-14-33)27(34)32-39(36,37)18-21-5-3-2-4-6-21/h2-10,15,22H,11-14,17-18H2,1H3,(H,32,34)
InChIKeyDSMIBOGQTGQEDW-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.62
Rot. Bonds8

About (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 15982931) has the molecular formula C28H27FN4O5S and a molecular weight of 550.61 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID15982931
Molecular FormulaC28H27FN4O5S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC Name(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C28H27FN4O5S/c1-19-25(28(35)38-17-20-7-9-24(29)10-8-20)15-23(16-30)26(31-19)33-13-11-22(12-14-33)27(34)32-39(36,37)18-21-5-3-2-4-6-21/h2-10,15,22H,11-14,17-18H2,1H3,(H,32,34)
InChIKeyDSMIBOGQTGQEDW-UHFFFAOYSA-N
XLogP3.62
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 15982931) is (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is Cc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is DSMIBOGQTGQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S/c1-19-25(28(35)38-17-20-7-9-24(29)10-8-20)15-23(16-30)26(31-19)33-13-11-22(12-14-33)27(34)32-39(36,37)18-21-5-3-2-4-6-21/h2-10,15,22H,11-14,17-18H2,1H3,(H,32,34).
What are the key properties of (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
(4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).