4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide

C25H37F5N2O — CID 176663334

About 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide (PubChem CID 176663334) has the molecular formula C25H37F5N2O and a molecular weight of 476.57 g/mol. Its IUPAC name is 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide
• PubChem CID: 176663334
• Molecular Formula: C25H37F5N2O
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.28
• IUPAC Name: 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide
• SMILES: CC(C)=C(/C=C\C=C(/C)C(F)(F)F)C1CCN(CCCCNC(=O)C2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C25H37F5N2O/c1-18(2)22(8-6-7-19(3)25(28,29)30)21-11-16-32(17-21)15-5-4-14-31-23(33)20-9-12-24(26,27)13-10-20/h6-8,20-21H,4-5,9-17H2,1-3H3,(H,31,33)/b8-6-,19-7+
• InChIKey: KGQAHXXEOKZRDI-VGIFIUIKSA-N
• XLogP: 6.43
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide (CID 176663334) is 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide is CC(C)=C(/C=C\C=C(/C)C(F)(F)F)C1CCN(CCCCNC(=O)C2CCC(F)(F)CC2)C1.

What is the InChIKey of 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide?

The InChIKey is KGQAHXXEOKZRDI-VGIFIUIKSA-N. The full InChI is InChI=1S/C25H37F5N2O/c1-18(2)22(8-6-7-19(3)25(28,29)30)21-11-16-32(17-21)15-5-4-14-31-23(33)20-9-12-24(26,27)13-10-20/h6-8,20-21H,4-5,9-17H2,1-3H3,(H,31,33)/b8-6-,19-7+.

What are the key properties of 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176663334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).