1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one

C28H33ClF3N3O2 — CID 110068190

About 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 110068190) has the molecular formula C28H33ClF3N3O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one
• PubChem CID: 110068190
• Molecular Formula: C28H33ClF3N3O2
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one
• SMILES: O=C(CCC(F)(F)F)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1
• InChI: InChI=1S/C28H33ClF3N3O2/c29-24-11-7-21(8-12-24)19-33-15-3-17-34(26(36)13-14-28(30,31)32)20-23-5-1-2-6-25(23)35(18-4-16-33)27(37)22-9-10-22/h1-2,5-8,11-12,22H,3-4,9-10,13-20H2
• InChIKey: AGINOBUSIYXXHJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one?

The IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one (CID 110068190) is 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one.

What is the SMILES notation for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one?

The canonical SMILES for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1.

What is the InChIKey of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one?

The InChIKey is AGINOBUSIYXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O2/c29-24-11-7-21(8-12-24)19-33-15-3-17-34(26(36)13-14-28(30,31)32)20-23-5-1-2-6-25(23)35(18-4-16-33)27(37)22-9-10-22/h1-2,5-8,11-12,22H,3-4,9-10,13-20H2.

What are the key properties of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one?

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 536.04 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 110068190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).