5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile

C26H27F3N6O — CID 170436072

About 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile

5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile (PubChem CID 170436072) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
• PubChem CID: 170436072
• Molecular Formula: C26H27F3N6O
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
• SMILES: CC(C)N1CCC(c2nnc([C@]34CN(c5ccc(C#N)c6ncccc56)C[C@@]3(C(F)(F)F)C4)o2)CC1
• InChI: InChI=1S/C26H27F3N6O/c1-16(2)34-10-7-17(8-11-34)22-32-33-23(36-22)24-13-25(24,26(27,28)29)15-35(14-24)20-6-5-18(12-30)21-19(20)4-3-9-31-21/h3-6,9,16-17H,7-8,10-11,13-15H2,1-2H3/t24-,25-/m0/s1
• InChIKey: NADMHOZVKURQRX-DQEYMECFSA-N
• XLogP: 4.79
• TPSA: 82.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile (CID 170436072) is 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile is CC(C)N1CCC(c2nnc([C@]34CN(c5ccc(C#N)c6ncccc56)C[C@@]3(C(F)(F)F)C4)o2)CC1.

What is the InChIKey of 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?

The InChIKey is NADMHOZVKURQRX-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-16(2)34-10-7-17(8-11-34)22-32-33-23(36-22)24-13-25(24,26(27,28)29)15-35(14-24)20-6-5-18(12-30)21-19(20)4-3-9-31-21/h3-6,9,16-17H,7-8,10-11,13-15H2,1-2H3/t24-,25-/m0/s1.

What are the key properties of 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?

5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile has a molecular weight of 496.54 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 170436072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).