4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C29H27F3N4O2S — CID 42794414

About 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42794414) has the molecular formula C29H27F3N4O2S and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 42794414
• Molecular Formula: C29H27F3N4O2S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.18
• IUPAC Name: 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(sc3ncn(C4CCN(Cc5ccccc5)CC4)c(=O)c23)C1
• InChI: InChI=1S/C29H27F3N4O2S/c30-29(31,32)21-8-6-20(7-9-21)27(37)35-15-12-23-24(17-35)39-26-25(23)28(38)36(18-33-26)22-10-13-34(14-11-22)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2
• InChIKey: HPBQDQBVQFRXRA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42794414) is 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(sc3ncn(C4CCN(Cc5ccccc5)CC4)c(=O)c23)C1.

What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is HPBQDQBVQFRXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2S/c30-29(31,32)21-8-6-20(7-9-21)27(37)35-15-12-23-24(17-35)39-26-25(23)28(38)36(18-33-26)22-10-13-34(14-11-22)16-19-4-2-1-3-5-19/h1-9,18,22H,10-17H2.

What are the key properties of 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 552.62 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42794414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).