2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C18H18Cl2F3N5O3S — CID 146525875

About 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525875) has the molecular formula C18H18Cl2F3N5O3S and a molecular weight of 512.34 g/mol. Its IUPAC name is 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 146525875
• Molecular Formula: C18H18Cl2F3N5O3S
• Molecular Weight: 512.34 g/mol
• Exact Mass: 511.05
• IUPAC Name: 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(Cl)Cl
• InChI: InChI=1S/C18H18Cl2F3N5O3S/c1-10-9-28(5-3-17(10,19)20)15-13(6-11(8-26-15)18(21,22)23)16(29)27-12-2-4-25-14(7-12)32(24,30)31/h2,4,6-8,10H,3,5,9H2,1H3,(H2,24,30,31)(H,25,27,29)/t10-/m0/s1
• InChIKey: JAJARTJMNILVIN-JTQLQIEISA-N
• XLogP: 3.42
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525875) is 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(Cl)Cl.

What is the InChIKey of 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is JAJARTJMNILVIN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O3S/c1-10-9-28(5-3-17(10,19)20)15-13(6-11(8-26-15)18(21,22)23)16(29)27-12-2-4-25-14(7-12)32(24,30)31/h2,4,6-8,10H,3,5,9H2,1H3,(H2,24,30,31)(H,25,27,29)/t10-/m0/s1.

What are the key properties of 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?

2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 512.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4,4-dichloro-3-methylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).