N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C24H27FN4O4S — CID 90644281

IUPACN-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF
InChIInChI=1S/C24H27FN4O4S/c1-2-6-22(30)20-13-19(15-26)23(27-21(20)14-25)29-11-9-18(10-12-29)24(31)28-34(32,33)16-17-7-4-3-5-8-17/h3-5,7-8,13,18H,2,6,9-12,14,16H2,1H3,(H,28,31)
InChIKeyOWQNXYKCLLYXRL-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.27
Rot. Bonds9

About N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 90644281) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID90644281
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC NameN-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF
InChIInChI=1S/C24H27FN4O4S/c1-2-6-22(30)20-13-19(15-26)23(27-21(20)14-25)29-11-9-18(10-12-29)24(31)28-34(32,33)16-17-7-4-3-5-8-17/h3-5,7-8,13,18H,2,6,9-12,14,16H2,1H3,(H,28,31)
InChIKeyOWQNXYKCLLYXRL-UHFFFAOYSA-N
XLogP3.27
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 90644281) is N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF.
What is the InChIKey of N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is OWQNXYKCLLYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-2-6-22(30)20-13-19(15-26)23(27-21(20)14-25)29-11-9-18(10-12-29)24(31)28-34(32,33)16-17-7-4-3-5-8-17/h3-5,7-8,13,18H,2,6,9-12,14,16H2,1H3,(H,28,31).
What are the key properties of N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 90644281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).