benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C42H48ClFN4O4 — CID 170962315

About benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 170962315) has the molecular formula C42H48ClFN4O4 and a molecular weight of 727.32 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]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-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 170962315
• Molecular Formula: C42H48ClFN4O4
• Molecular Weight: 727.32 g/mol
• Exact Mass: 726.33
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]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(CCc3cc(Cl)ccc3-c3ccccc3)CC2)CC1
• InChI: InChI=1S/C42H48ClFN4O4/c1-2-51-39-15-9-14-38(44)37(39)29-47-24-26-48(27-25-47)41(49)40(45-42(50)52-30-31-10-5-3-6-11-31)33-18-21-46(22-19-33)23-20-34-28-35(43)16-17-36(34)32-12-7-4-8-13-32/h3-17,28,33,40H,2,18-27,29-30H2,1H3,(H,45,50)/t40-/m1/s1
• InChIKey: YXBIKZKRALDBNR-RRHRGVEJSA-N
• XLogP: 7.44
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.32
LogP ≤ 5	7.44
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-(5-chloro-2-phenylphenyl)ethyl]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-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 170962315) is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]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-(5-chloro-2-phenylphenyl)ethyl]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-(5-chloro-2-phenylphenyl)ethyl]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(CCc3cc(Cl)ccc3-c3ccccc3)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is YXBIKZKRALDBNR-RRHRGVEJSA-N. The full InChI is InChI=1S/C42H48ClFN4O4/c1-2-51-39-15-9-14-38(44)37(39)29-47-24-26-48(27-25-47)41(49)40(45-42(50)52-30-31-10-5-3-6-11-31)33-18-21-46(22-19-33)23-20-34-28-35(43)16-17-36(34)32-12-7-4-8-13-32/h3-17,28,33,40H,2,18-27,29-30H2,1H3,(H,45,50)/t40-/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 727.32 g/mol, XLogP of 7.44, 13 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-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 170962315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).