4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile

C29H30F3N5O2 — CID 123753133

About 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile

4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile (PubChem CID 123753133) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
• PubChem CID: 123753133
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CC3CC(NC4CCCCC4Nc4ncc(-c5ccc(OC(F)(F)F)cc5)o4)C2C3)cc1
• InChI: InChI=1S/C29H30F3N5O2/c30-29(31,32)39-22-11-7-20(8-12-22)27-16-34-28(38-27)36-24-4-2-1-3-23(24)35-25-13-19-14-26(25)37(17-19)21-9-5-18(15-33)6-10-21/h5-12,16,19,23-26,35H,1-4,13-14,17H2,(H,34,36)
• InChIKey: ITPYYYACYUUUJU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?

The IUPAC name of 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile (CID 123753133) is 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile.

What is the SMILES notation for 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?

The canonical SMILES for 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile is N#Cc1ccc(N2CC3CC(NC4CCCCC4Nc4ncc(-c5ccc(OC(F)(F)F)cc5)o4)C2C3)cc1.

What is the InChIKey of 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?

The InChIKey is ITPYYYACYUUUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c30-29(31,32)39-22-11-7-20(8-12-22)27-16-34-28(38-27)36-24-4-2-1-3-23(24)35-25-13-19-14-26(25)37(17-19)21-9-5-18(15-33)6-10-21/h5-12,16,19,23-26,35H,1-4,13-14,17H2,(H,34,36).

What are the key properties of 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?

4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile has a molecular weight of 537.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-[[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]cyclohexyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile is sourced from PubChem (CID 123753133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).