3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile

C24H31FN4O — CID 38031054

About 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile

3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile (PubChem CID 38031054) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile
• PubChem CID: 38031054
• Molecular Formula: C24H31FN4O
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.25
• IUPAC Name: 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile
• SMILES: CC1=C[C@@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C24H31FN4O/c1-16(2)21-13-18(17(3)12-19(21)15-29(4)11-7-10-26)14-23-27-28-24(30-23)20-8-5-6-9-22(20)25/h5-6,8-9,12,16,18-19,21H,7,11,13-15H2,1-4H3/t18-,19-,21-/m0/s1
• InChIKey: HAWDZLHCVPPKLE-ZJOUEHCJSA-N
• XLogP: 5.12
• TPSA: 65.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile?

The IUPAC name of 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile (CID 38031054) is 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile.

What is the SMILES notation for 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile?

The canonical SMILES for 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile is CC1=C[C@@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.

What is the InChIKey of 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile?

The InChIKey is HAWDZLHCVPPKLE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-16(2)21-13-18(17(3)12-19(21)15-29(4)11-7-10-26)14-23-27-28-24(30-23)20-8-5-6-9-22(20)25/h5-6,8-9,12,16,18-19,21H,7,11,13-15H2,1-4H3/t18-,19-,21-/m0/s1.

What are the key properties of 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile?

3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile has a molecular weight of 410.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 38031054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).