N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide

C25H28FN5O2 — CID 75131859

About N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide

N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide (PubChem CID 75131859) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 75131859
• Molecular Formula: C25H28FN5O2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide
• SMILES: CC1=CC(CNC(=O)c2cnccn2)C(C(C)C)CC1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C25H28FN5O2/c1-15(2)20-11-17(12-23-30-31-25(33-23)19-6-4-5-7-21(19)26)16(3)10-18(20)13-29-24(32)22-14-27-8-9-28-22/h4-10,14-15,17-18,20H,11-13H2,1-3H3,(H,29,32)
• InChIKey: IKRLEBIHGDBHPR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 93.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide (CID 75131859) is N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide is CC1=CC(CNC(=O)c2cnccn2)C(C(C)C)CC1Cc1nnc(-c2ccccc2F)o1.

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

The InChIKey is IKRLEBIHGDBHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15(2)20-11-17(12-23-30-31-25(33-23)19-6-4-5-7-21(19)26)16(3)10-18(20)13-29-24(32)22-14-27-8-9-28-22/h4-10,14-15,17-18,20H,11-13H2,1-3H3,(H,29,32).

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

N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 75131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).