3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

C25H29FN4O3S — CID 27900389

About 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 27900389) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
• PubChem CID: 27900389
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
• SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C1
• InChI: InChI=1S/C25H29FN4O3S/c1-17-13-18(2)16-30(15-17)34(32,33)20-8-6-7-19(14-20)25(31)28-23(24-27-11-12-29(24)3)21-9-4-5-10-22(21)26/h4-12,14,17-18,23H,13,15-16H2,1-3H3,(H,28,31)/t17-,18+,23-/m0/s1
• InChIKey: ANZCBYPSOMXLHN-IXFSTUDKSA-N
• XLogP: 3.75
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (CID 27900389) is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C1.

What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The InChIKey is ANZCBYPSOMXLHN-IXFSTUDKSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-17-13-18(2)16-30(15-17)34(32,33)20-8-6-7-19(14-20)25(31)28-23(24-27-11-12-29(24)3)21-9-4-5-10-22(21)26/h4-12,14,17-18,23H,13,15-16H2,1-3H3,(H,28,31)/t17-,18+,23-/m0/s1.

What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 27900389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).