N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine

C23H23F4N5O — CID 118045019

About N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine

N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 118045019) has the molecular formula C23H23F4N5O and a molecular weight of 461.46 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
• PubChem CID: 118045019
• Molecular Formula: C23H23F4N5O
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
• SMILES: Cc1nnc(N(CC(F)F)C[C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)o1
• InChI: InChI=1S/C23H23F4N5O/c1-12-28-31-21(33-12)32(10-18(26)27)11-23-8-7-14(22(23,2)3)13-9-17(29-30-20(13)23)19-15(24)5-4-6-16(19)25/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-,23-/m0/s1
• InChIKey: QLBZFOQIJCTKGK-PSLXWICFSA-N
• XLogP: 5.04
• TPSA: 67.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?

The IUPAC name of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (CID 118045019) is N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is Cc1nnc(N(CC(F)F)C[C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)o1.

What is the InChIKey of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?

The InChIKey is QLBZFOQIJCTKGK-PSLXWICFSA-N. The full InChI is InChI=1S/C23H23F4N5O/c1-12-28-31-21(33-12)32(10-18(26)27)11-23-8-7-14(22(23,2)3)13-9-17(29-30-20(13)23)19-15(24)5-4-6-16(19)25/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-,23-/m0/s1.

What are the key properties of N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?

N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 461.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 118045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).