1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine

C25H30FN3O2 — CID 38031004

About 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine

1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine (PubChem CID 38031004) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine
• PubChem CID: 38031004
• Molecular Formula: C25H30FN3O2
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.23
• IUPAC Name: 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine
• SMILES: CC1=C[C@@H](CNCc2ccco2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C25H30FN3O2/c1-16(2)22-12-18(17(3)11-19(22)14-27-15-20-7-6-10-30-20)13-24-28-29-25(31-24)21-8-4-5-9-23(21)26/h4-11,16,18-19,22,27H,12-15H2,1-3H3/t18-,19-,22-/m0/s1
• InChIKey: NTZNHDRFYLVBMV-IPJJNNNSSA-N
• XLogP: 5.66
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
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 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine?

The IUPAC name of 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine (CID 38031004) is 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine.

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

The canonical SMILES for 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine is CC1=C[C@@H](CNCc2ccco2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.

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

The InChIKey is NTZNHDRFYLVBMV-IPJJNNNSSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-16(2)22-12-18(17(3)11-19(22)14-27-15-20-7-6-10-30-20)13-24-28-29-25(31-24)21-8-4-5-9-23(21)26/h4-11,16,18-19,22,27H,12-15H2,1-3H3/t18-,19-,22-/m0/s1.

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

1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine has a molecular weight of 423.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(furan-2-ylmethyl)methanamine is sourced from PubChem (CID 38031004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).