3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one

C28H43F2N3O2 — CID 110073595

About 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one

3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one (PubChem CID 110073595) has the molecular formula C28H43F2N3O2 and a molecular weight of 491.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one
• PubChem CID: 110073595
• Molecular Formula: C28H43F2N3O2
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.33
• IUPAC Name: 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one
• SMILES: CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCC2CCCCC2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C28H43F2N3O2/c1-4-27(34)33-17-9-15-31(21(2)3)14-8-16-32(20-23-18-24(29)25(30)19-26(23)33)28(35)13-12-22-10-6-5-7-11-22/h18-19,21-22H,4-17,20H2,1-3H3
• InChIKey: ATNDWTZXDYJKPG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one?

The IUPAC name of 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one (CID 110073595) is 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one.

What is the SMILES notation for 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one?

The canonical SMILES for 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCC2CCCCC2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one?

The InChIKey is ATNDWTZXDYJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F2N3O2/c1-4-27(34)33-17-9-15-31(21(2)3)14-8-16-32(20-23-18-24(29)25(30)19-26(23)33)28(35)13-12-22-10-6-5-7-11-22/h18-19,21-22H,4-17,20H2,1-3H3.

What are the key properties of 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one?

3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one has a molecular weight of 491.67 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one is sourced from PubChem (CID 110073595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).