(2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one

C31H54Cl2N2O — CID 58458090

About (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one

(2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 58458090) has the molecular formula C31H54Cl2N2O and a molecular weight of 541.69 g/mol. Its IUPAC name is (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 58458090
• Molecular Formula: C31H54Cl2N2O
• Molecular Weight: 541.69 g/mol
• Exact Mass: 540.36
• IUPAC Name: (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](NCC1CCCC(C2CCC(Cl)CC2)C1)C(=O)N1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C31H54Cl2N2O/c1-21(2)29(34-19-22-6-5-7-25(18-22)23-8-12-26(32)13-9-23)30(36)35-17-16-28(31(3,4)20-35)24-10-14-27(33)15-11-24/h21-29,34H,5-20H2,1-4H3/t22?,23?,24?,25?,26?,27?,28-,29-/m1/s1
• InChIKey: RSSJTDNFXJJYBM-MNEOPBEISA-N
• XLogP: 7.88
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one (CID 58458090) is (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](NCC1CCCC(C2CCC(Cl)CC2)C1)C(=O)N1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1.

What is the InChIKey of (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is RSSJTDNFXJJYBM-MNEOPBEISA-N. The full InChI is InChI=1S/C31H54Cl2N2O/c1-21(2)29(34-19-22-6-5-7-25(18-22)23-8-12-26(32)13-9-23)30(36)35-17-16-28(31(3,4)20-35)24-10-14-27(33)15-11-24/h21-29,34H,5-20H2,1-4H3/t22?,23?,24?,25?,26?,27?,28-,29-/m1/s1.

What are the key properties of (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?

(2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 541.69 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-(4-chlorocyclohexyl)cyclohexyl]methylamino]-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58458090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).