(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine

C29H44ClFN2 — CID 58457890

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine (PubChem CID 58457890) has the molecular formula C29H44ClFN2 and a molecular weight of 475.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine
• PubChem CID: 58457890
• Molecular Formula: C29H44ClFN2
• Molecular Weight: 475.14 g/mol
• Exact Mass: 474.32
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)CC1)NCC1=CC=C(F)C(C2C=CCCC2)C1
• InChI: InChI=1S/C29H44ClFN2/c1-21(2)29(20-33-16-14-24(15-17-33)23-9-11-26(30)12-10-23)32-19-22-8-13-28(31)27(18-22)25-6-4-3-5-7-25/h4,6,8,11,13,21,23-25,27,29,32H,3,5,7,9-10,12,14-20H2,1-2H3/t23?,25?,27?,29-/m0/s1
• InChIKey: XKYPAHKIKOJDAG-HUOPROICSA-N
• XLogP: 7.39
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.14
LogP ≤ 5	7.39
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 (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine (CID 58457890) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)CC1)NCC1=CC=C(F)C(C2C=CCCC2)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine?

The InChIKey is XKYPAHKIKOJDAG-HUOPROICSA-N. The full InChI is InChI=1S/C29H44ClFN2/c1-21(2)29(20-33-16-14-24(15-17-33)23-9-11-26(30)12-10-23)32-19-22-8-13-28(31)27(18-22)25-6-4-3-5-7-25/h4,6,8,11,13,21,23-25,27,29,32H,3,5,7,9-10,12,14-20H2,1-2H3/t23?,25?,27?,29-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 475.14 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).