benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C36H51FN4O4 — CID 176882310

About benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176882310) has the molecular formula C36H51FN4O4 and a molecular weight of 622.83 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176882310
• Molecular Formula: C36H51FN4O4
• Molecular Weight: 622.83 g/mol
• Exact Mass: 622.39
• IUPAC Name: benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCC3CCCCC3)CC2)CC1
• InChI: InChI=1S/C36H51FN4O4/c1-2-44-33-15-9-14-32(37)31(33)26-40-22-24-41(25-23-40)35(42)34(38-36(43)45-27-29-12-7-4-8-13-29)30-17-20-39(21-18-30)19-16-28-10-5-3-6-11-28/h4,7-9,12-15,28,30,34H,2-3,5-6,10-11,16-27H2,1H3,(H,38,43)/t34-/m1/s1
• InChIKey: RXKWEBIEPLVMNN-UUWRZZSWSA-N
• XLogP: 5.85
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176882310) is benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCC3CCCCC3)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is RXKWEBIEPLVMNN-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H51FN4O4/c1-2-44-33-15-9-14-32(37)31(33)26-40-22-24-41(25-23-40)35(42)34(38-36(43)45-27-29-12-7-4-8-13-29)30-17-20-39(21-18-30)19-16-28-10-5-3-6-11-28/h4,7-9,12-15,28,30,34H,2-3,5-6,10-11,16-27H2,1H3,(H,38,43)/t34-/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 622.83 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176882310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).