N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide

C28H30F3N5O5S — CID 25204433

About N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide

N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 25204433) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 25204433
• Molecular Formula: C28H30F3N5O5S
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1
• InChI: InChI=1S/C28H30F3N5O5S/c29-28(30,31)11-8-24(37)22-15-21(16-32)26(33-23(22)17-36-12-4-7-25(36)38)35-13-9-20(10-14-35)27(39)34-42(40,41)18-19-5-2-1-3-6-19/h1-3,5-6,15,20H,4,7-14,17-18H2,(H,34,39)
• InChIKey: WTCZPSFZLTUZGZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 140.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide (CID 25204433) is N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide is N#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1.

What is the InChIKey of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide?

The InChIKey is WTCZPSFZLTUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c29-28(30,31)11-8-24(37)22-15-21(16-32)26(33-23(22)17-36-12-4-7-25(36)38)35-13-9-20(10-14-35)27(39)34-42(40,41)18-19-5-2-1-3-6-19/h1-3,5-6,15,20H,4,7-14,17-18H2,(H,34,39).

What are the key properties of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide?

N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 605.64 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).