2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone

C33H33F3N2O3S — CID 58456796

About 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone

2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone (PubChem CID 58456796) has the molecular formula C33H33F3N2O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone
• PubChem CID: 58456796
• Molecular Formula: C33H33F3N2O3S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone
• SMILES: O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C1=C(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C1)C2
• InChI: InChI=1S/C33H33F3N2O3S/c34-33(35,36)28-8-10-29(11-9-28)42(40,41)38-17-14-26-19-25-6-7-27(20-30(25)31(26)22-38)32(39)18-23-12-15-37(16-13-23)21-24-4-2-1-3-5-24/h1-11,20,23H,12-19,21-22H2
• InChIKey: KMBIRRNRLALYFG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone (CID 58456796) is 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone.

What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone is O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C1=C(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C1)C2.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone?

The InChIKey is KMBIRRNRLALYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O3S/c34-33(35,36)28-8-10-29(11-9-28)42(40,41)38-17-14-26-19-25-6-7-27(20-30(25)31(26)22-38)32(39)18-23-12-15-37(16-13-23)21-24-4-2-1-3-5-24/h1-11,20,23H,12-19,21-22H2.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone?

2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone has a molecular weight of 594.70 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-1-[2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-8-yl]ethanone is sourced from PubChem (CID 58456796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).