benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C35H43FN4O4 — CID 170962325

About benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 170962325) has the molecular formula C35H43FN4O4 and a molecular weight of 602.75 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 170962325
• Molecular Formula: C35H43FN4O4
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.33
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: COc1ccccc1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3ccccc3F)CC2)CC1
• InChI: InChI=1S/C35H43FN4O4/c1-43-32-14-8-6-12-30(32)25-39-21-23-40(24-22-39)34(41)33(37-35(42)44-26-27-9-3-2-4-10-27)29-16-19-38(20-17-29)18-15-28-11-5-7-13-31(28)36/h2-14,29,33H,15-26H2,1H3,(H,37,42)/t33-/m1/s1
• InChIKey: VPBMLXHSIUVAKA-MGBGTMOVSA-N
• XLogP: 4.73
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	4.73
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-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 170962325) is benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is COc1ccccc1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3ccccc3F)CC2)CC1.

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

The InChIKey is VPBMLXHSIUVAKA-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H43FN4O4/c1-43-32-14-8-6-12-30(32)25-39-21-23-40(24-22-39)34(41)33(37-35(42)44-26-27-9-3-2-4-10-27)29-16-19-38(20-17-29)18-15-28-11-5-7-13-31(28)36/h2-14,29,33H,15-26H2,1H3,(H,37,42)/t33-/m1/s1.

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

benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 602.75 g/mol, XLogP of 4.73, 11 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-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 170962325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).