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

C27H45FN2O — CID 58457945

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

(2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457945) has the molecular formula C27H45FN2O and a molecular weight of 432.67 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457945
• Molecular Formula: C27H45FN2O
• Molecular Weight: 432.67 g/mol
• Exact Mass: 432.35
• IUPAC Name: (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCC1C=CCC(CN[C@@H](CN2CCC(C3C=CC(F)=CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C27H45FN2O/c1-20(2)26(29-16-21-7-6-8-22(15-21)18-31-5)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23/h6,8-9,11-12,20-23,25-26,29H,7,10,13-19H2,1-5H3/t21?,22?,23?,25?,26-/m0/s1
• InChIKey: VJWGTXRLASAALC-RSCANOKFSA-N
• XLogP: 5.61
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58457945) is (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is COCC1C=CCC(CN[C@@H](CN2CCC(C3C=CC(F)=CC3)C(C)(C)C2)C(C)C)C1.

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

The InChIKey is VJWGTXRLASAALC-RSCANOKFSA-N. The full InChI is InChI=1S/C27H45FN2O/c1-20(2)26(29-16-21-7-6-8-22(15-21)18-31-5)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23/h6,8-9,11-12,20-23,25-26,29H,7,10,13-19H2,1-5H3/t21?,22?,23?,25?,26-/m0/s1.

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

(2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 432.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).