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

C32H54ClF3N2O — CID 58457478

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

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine (PubChem CID 58457478) has the molecular formula C32H54ClF3N2O and a molecular weight of 575.24 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine
• PubChem CID: 58457478
• Molecular Formula: C32H54ClF3N2O
• Molecular Weight: 575.24 g/mol
• Exact Mass: 574.39
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(OC(F)(F)F)CC2)C1
• InChI: InChI=1S/C32H54ClF3N2O/c1-22(2)30(20-38-17-16-29(31(3,4)21-38)25-8-12-27(33)13-9-25)37-19-23-6-5-7-26(18-23)24-10-14-28(15-11-24)39-32(34,35)36/h8,22-24,26-30,37H,5-7,9-21H2,1-4H3/t23?,24?,26?,27?,28?,29-,30+/m1/s1
• InChIKey: BPKYGUMGXNBXDX-JYABMTJCSA-N
• XLogP: 8.57
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.24
LogP ≤ 5	8.57
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-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine (CID 58457478) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine.

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

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(OC(F)(F)F)CC2)C1.

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

The InChIKey is BPKYGUMGXNBXDX-JYABMTJCSA-N. The full InChI is InChI=1S/C32H54ClF3N2O/c1-22(2)30(20-38-17-16-29(31(3,4)21-38)25-8-12-27(33)13-9-25)37-19-23-6-5-7-26(18-23)24-10-14-28(15-11-24)39-32(34,35)36/h8,22-24,26-30,37H,5-7,9-21H2,1-4H3/t23?,24?,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-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine has a molecular weight of 575.24 g/mol, XLogP of 8.57, 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-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 58457478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).