1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C33H37ClF2N4O2 — CID 133070551

About 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133070551) has the molecular formula C33H37ClF2N4O2 and a molecular weight of 595.13 g/mol. Its IUPAC name is 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133070551
• Molecular Formula: C33H37ClF2N4O2
• Molecular Weight: 595.13 g/mol
• Exact Mass: 594.26
• IUPAC Name: 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(Cl)c(N3CCCCC3)c2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C33H37ClF2N4O2/c1-24(41)40-16-8-13-37(22-25-9-4-2-5-10-25)17-18-39(23-27-19-29(35)30(36)21-31(27)40)33(42)26-11-12-28(34)32(20-26)38-14-6-3-7-15-38/h2,4-5,9-12,19-21H,3,6-8,13-18,22-23H2,1H3
• InChIKey: TZEORMURFRANLG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.13
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133070551) is 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(Cl)c(N3CCCCC3)c2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is TZEORMURFRANLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF2N4O2/c1-24(41)40-16-8-13-37(22-25-9-4-2-5-10-25)17-18-39(23-27-19-29(35)30(36)21-31(27)40)33(42)26-11-12-28(34)32(20-26)38-14-6-3-7-15-38/h2,4-5,9-12,19-21H,3,6-8,13-18,22-23H2,1H3.

What are the key properties of 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 595.13 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133070551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).