4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate

C58H78F6N2O7 — CID 161360437

About 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate

4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate (PubChem CID 161360437) has the molecular formula C58H78F6N2O7 and a molecular weight of 1029.26 g/mol. Its IUPAC name is 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate
• PubChem CID: 161360437
• Molecular Formula: C58H78F6N2O7
• Molecular Weight: 1029.26 g/mol
• Exact Mass: 1028.57
• IUPAC Name: 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate
• SMILES: CC(C)(C)C1CCC(O)CC1.COC(=O)C1CCN(C(c2ccc3cc(O)ccc3c2)C(F)(F)F)CC1.COC(=O)C1CCN(C(c2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C(F)(F)F)CC1
• InChI: InChI=1S/C29H38F3NO3.C19H20F3NO3.C10H20O/c1-28(2,3)23-8-11-24(12-9-23)36-25-10-7-20-17-22(6-5-21(20)18-25)26(29(30,31)32)33-15-13-19(14-16-33)27(34)35-4;1-26-18(25)12-6-8-23(9-7-12)17(19(20,21)22)15-3-2-14-11-16(24)5-4-13(14)10-15;1-10(2,3)8-4-6-9(11)7-5-8/h5-7,10,17-19,23-24,26H,8-9,11-16H2,1-4H3;2-5,10-12,17,24H,6-9H2,1H3;8-9,11H,4-7H2,1-3H3
• InChIKey: VPCGKVUPKBESEA-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.26
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate?

The IUPAC name of 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate (CID 161360437) is 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate.

What is the SMILES notation for 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate?

The canonical SMILES for 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate is CC(C)(C)C1CCC(O)CC1.COC(=O)C1CCN(C(c2ccc3cc(O)ccc3c2)C(F)(F)F)CC1.COC(=O)C1CCN(C(c2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C(F)(F)F)CC1.

What is the InChIKey of 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate?

The InChIKey is VPCGKVUPKBESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO3.C19H20F3NO3.C10H20O/c1-28(2,3)23-8-11-24(12-9-23)36-25-10-7-20-17-22(6-5-21(20)18-25)26(29(30,31)32)33-15-13-19(14-16-33)27(34)35-4;1-26-18(25)12-6-8-23(9-7-12)17(19(20,21)22)15-3-2-14-11-16(24)5-4-13(14)10-15;1-10(2,3)8-4-6-9(11)7-5-8/h5-7,10,17-19,23-24,26H,8-9,11-16H2,1-4H3;2-5,10-12,17,24H,6-9H2,1H3;8-9,11H,4-7H2,1-3H3.

What are the key properties of 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate?

4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 1029.26 g/mol, XLogP of 13.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylcyclohexan-1-ol;methyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-2,2,2-trifluoroethyl]piperidine-4-carboxylate;methyl 1-[2,2,2-trifluoro-1-(6-hydroxynaphthalen-2-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 161360437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).