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

C31H52ClFN2 — CID 58457881

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457881) has the molecular formula C31H52ClFN2 and a molecular weight of 507.22 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457881
• Molecular Formula: C31H52ClFN2
• Molecular Weight: 507.22 g/mol
• Exact Mass: 506.38
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=CC(C2CCCCC2F)C1
• InChI: InChI=1S/C31H52ClFN2/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24/h7,9,14,22-25,27-30,34H,5-6,8,10-13,15-21H2,1-4H3/t23?,24?,25?,27?,28-,29?,30+/m1/s1
• InChIKey: VNHOMTWYRUYDAN-GPGOEHIUSA-N
• XLogP: 7.98
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.22
LogP ≤ 5	7.98
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-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457881) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CC=CC(C2CCCCC2F)C1.

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

The InChIKey is VNHOMTWYRUYDAN-GPGOEHIUSA-N. The full InChI is InChI=1S/C31H52ClFN2/c1-22(2)30(34-19-23-8-7-9-25(18-23)27-10-5-6-11-29(27)33)20-35-17-16-28(31(3,4)21-35)24-12-14-26(32)15-13-24/h7,9,14,22-25,27-30,34H,5-6,8,10-13,15-21H2,1-4H3/t23?,24?,25?,27?,28-,29?,30+/m1/s1.

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 507.22 g/mol, XLogP of 7.98, 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-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).