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

C49H53ClF2N4O5 — CID 176882382

About benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176882382) has the molecular formula C49H53ClF2N4O5 and a molecular weight of 851.44 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176882382
• Molecular Formula: C49H53ClF2N4O5
• Molecular Weight: 851.44 g/mol
• Exact Mass: 850.37
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-c3cc(OCc4ccccc4)ccc3F)CC2)CC1
• InChI: InChI=1S/C49H53ClF2N4O5/c1-2-59-46-15-9-14-44(51)43(46)32-55-26-28-56(29-27-55)48(57)47(53-49(58)61-34-36-12-7-4-8-13-36)37-20-23-54(24-21-37)25-22-38-30-39(50)16-18-41(38)42-31-40(17-19-45(42)52)60-33-35-10-5-3-6-11-35/h3-19,30-31,37,47H,2,20-29,32-34H2,1H3,(H,53,58)/t47-/m1/s1
• InChIKey: HEWDBFGXCZDKGC-QZNUWAOFSA-N
• XLogP: 9.16
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.44
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176882382) is benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-c3cc(OCc4ccccc4)ccc3F)CC2)CC1.

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

The InChIKey is HEWDBFGXCZDKGC-QZNUWAOFSA-N. The full InChI is InChI=1S/C49H53ClF2N4O5/c1-2-59-46-15-9-14-44(51)43(46)32-55-26-28-56(29-27-55)48(57)47(53-49(58)61-34-36-12-7-4-8-13-36)37-20-23-54(24-21-37)25-22-38-30-39(50)16-18-41(38)42-31-40(17-19-45(42)52)60-33-35-10-5-3-6-11-35/h3-19,30-31,37,47H,2,20-29,32-34H2,1H3,(H,53,58)/t47-/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]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-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 851.44 g/mol, XLogP of 9.16, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176882382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).