(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine

C26H38ClFN2 — CID 58457475

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine (PubChem CID 58457475) has the molecular formula C26H38ClFN2 and a molecular weight of 433.06 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine
• PubChem CID: 58457475
• Molecular Formula: C26H38ClFN2
• Molecular Weight: 433.06 g/mol
• Exact Mass: 432.27
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NCCc1ccc(F)cc1
• InChI: InChI=1S/C26H38ClFN2/c1-19(2)25(29-15-13-20-5-11-23(28)12-6-20)17-30-16-14-24(26(3,4)18-30)21-7-9-22(27)10-8-21/h5-9,11-12,19,22,24-25,29H,10,13-18H2,1-4H3/t22?,24-,25+/m1/s1
• InChIKey: KHXSRLDCIQQSIR-GOGAEGRDSA-N
• XLogP: 5.82
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine (CID 58457475) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NCCc1ccc(F)cc1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine?

The InChIKey is KHXSRLDCIQQSIR-GOGAEGRDSA-N. The full InChI is InChI=1S/C26H38ClFN2/c1-19(2)25(29-15-13-20-5-11-23(28)12-6-20)17-30-16-14-24(26(3,4)18-30)21-7-9-22(27)10-8-21/h5-9,11-12,19,22,24-25,29H,10,13-18H2,1-4H3/t22?,24-,25+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine has a molecular weight of 433.06 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).