1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

C23H29FN4O4S — CID 73401850

About 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (PubChem CID 73401850) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
• PubChem CID: 73401850
• Molecular Formula: C23H29FN4O4S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
• SMILES: CC(C)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H29FN4O4S/c1-16(2)21(23(30)26-14-17-5-3-11-25-13-17)27-22(29)18-6-4-12-28(15-18)33(31,32)20-9-7-19(24)8-10-20/h3,5,7-11,13,16,18,21H,4,6,12,14-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: VMEMHCCNZFXUBU-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (CID 73401850) is 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is CC(C)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The InChIKey is VMEMHCCNZFXUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-16(2)21(23(30)26-14-17-5-3-11-25-13-17)27-22(29)18-6-4-12-28(15-18)33(31,32)20-9-7-19(24)8-10-20/h3,5,7-11,13,16,18,21H,4,6,12,14-15H2,1-2H3,(H,26,30)(H,27,29).

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 73401850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).