2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide

C25H40ClFN2O — CID 58457794

About 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide

2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide (PubChem CID 58457794) has the molecular formula C25H40ClFN2O and a molecular weight of 439.06 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide
• PubChem CID: 58457794
• Molecular Formula: C25H40ClFN2O
• Molecular Weight: 439.06 g/mol
• Exact Mass: 438.28
• IUPAC Name: 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(F)CC2)C(C)(C)C1)NC(=O)C1=C(Cl)CCCC1
• InChI: InChI=1S/C25H40ClFN2O/c1-17(2)23(28-24(30)20-7-5-6-8-22(20)26)15-29-14-13-21(25(3,4)16-29)18-9-11-19(27)12-10-18/h9,17,19,21,23H,5-8,10-16H2,1-4H3,(H,28,30)/t19?,21?,23-/m0/s1
• InChIKey: NZLVMRYUKUJGIG-IRSIHTCSSA-N
• XLogP: 5.99
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.06
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide?

The IUPAC name of 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide (CID 58457794) is 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide.

What is the SMILES notation for 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide?

The canonical SMILES for 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide is CC(C)[C@H](CN1CCC(C2=CCC(F)CC2)C(C)(C)C1)NC(=O)C1=C(Cl)CCCC1.

What is the InChIKey of 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide?

The InChIKey is NZLVMRYUKUJGIG-IRSIHTCSSA-N. The full InChI is InChI=1S/C25H40ClFN2O/c1-17(2)23(28-24(30)20-7-5-6-8-22(20)26)15-29-14-13-21(25(3,4)16-29)18-9-11-19(27)12-10-18/h9,17,19,21,23H,5-8,10-16H2,1-4H3,(H,28,30)/t19?,21?,23-/m0/s1.

What are the key properties of 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide?

2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide has a molecular weight of 439.06 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-1-[4-(4-fluorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 58457794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).