(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate

C33H64ClF3N2O4 — CID 158586717

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate (PubChem CID 158586717) has the molecular formula C33H64ClF3N2O4 and a molecular weight of 645.33 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate
• PubChem CID: 158586717
• Molecular Formula: C33H64ClF3N2O4
• Molecular Weight: 645.33 g/mol
• Exact Mass: 644.45
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate
• SMILES: C.CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCCC(OC(F)(F)F)C2)C1.O.O.O
• InChI: InChI=1S/C32H54ClF3N2O.CH4.3H2O/c1-22(2)30(20-38-16-15-29(31(3,4)21-38)24-11-13-27(33)14-12-24)37-19-23-7-5-8-25(17-23)26-9-6-10-28(18-26)39-32(34,35)36;;;;/h11,22-23,25-30,37H,5-10,12-21H2,1-4H3;1H4;3*1H2/t23?,25?,26?,27?,28?,29-,30+;;;;/m1..../s1
• InChIKey: KHBAUHFNLARWKJ-JXQDJXSYSA-N
• XLogP: 6.73
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.33
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate (CID 158586717) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCCC(OC(F)(F)F)C2)C1.O.O.O.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate?

The InChIKey is KHBAUHFNLARWKJ-JXQDJXSYSA-N. The full InChI is InChI=1S/C32H54ClF3N2O.CH4.3H2O/c1-22(2)30(20-38-16-15-29(31(3,4)21-38)24-11-13-27(33)14-12-24)37-19-23-7-5-8-25(17-23)26-9-6-10-28(18-26)39-32(34,35)36;;;;/h11,22-23,25-30,37H,5-10,12-21H2,1-4H3;1H4;3*1H2/t23?,25?,26?,27?,28?,29-,30+;;;;/m1..../s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate?

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate has a molecular weight of 645.33 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[3-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 158586717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).