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

C43H50ClFN4O4S — CID 177236829

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

benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177236829) has the molecular formula C43H50ClFN4O4S and a molecular weight of 773.42 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177236829
• Molecular Formula: C43H50ClFN4O4S
• Molecular Weight: 773.42 g/mol
• Exact Mass: 772.32
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCSc1cc(F)ccc1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3OCc3ccccc3)CC2)CC1
• InChI: InChI=1S/C43H50ClFN4O4S/c1-2-54-40-28-38(45)15-13-36(40)29-48-23-25-49(26-24-48)42(50)41(46-43(51)53-31-33-11-7-4-8-12-33)34-17-20-47(21-18-34)22-19-35-27-37(44)14-16-39(35)52-30-32-9-5-3-6-10-32/h3-16,27-28,34,41H,2,17-26,29-31H2,1H3,(H,46,51)/t41-/m1/s1
• InChIKey: YGKWDTOBMQAWBZ-VQJSHJPSSA-N
• XLogP: 8.06
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.42
LogP ≤ 5	8.06
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-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177236829) is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCSc1cc(F)ccc1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3OCc3ccccc3)CC2)CC1.

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

The InChIKey is YGKWDTOBMQAWBZ-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H50ClFN4O4S/c1-2-54-40-28-38(45)15-13-36(40)29-48-23-25-49(26-24-48)42(50)41(46-43(51)53-31-33-11-7-4-8-12-33)34-17-20-47(21-18-34)22-19-35-27-37(44)14-16-39(35)52-30-32-9-5-3-6-10-32/h3-16,27-28,34,41H,2,17-26,29-31H2,1H3,(H,46,51)/t41-/m1/s1.

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

benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 773.42 g/mol, XLogP of 8.06, 15 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-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177236829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).