benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C40H46ClFN4O5 — CID 176882338

About benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)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-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176882338) has the molecular formula C40H46ClFN4O5 and a molecular weight of 717.28 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)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-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176882338
• Molecular Formula: C40H46ClFN4O5
• Molecular Weight: 717.28 g/mol
• Exact Mass: 716.31
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)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-c3ccoc3)CC2)CC1
• InChI: InChI=1S/C40H46ClFN4O5/c1-2-50-37-10-6-9-36(42)35(37)26-45-20-22-46(23-21-45)39(47)38(43-40(48)51-27-29-7-4-3-5-8-29)30-13-17-44(18-14-30)19-15-31-25-33(41)11-12-34(31)32-16-24-49-28-32/h3-12,16,24-25,28,30,38H,2,13-15,17-23,26-27H2,1H3,(H,43,48)/t38-/m1/s1
• InChIKey: OQCCXNRLJFEPJO-KXQOOQHDSA-N
• XLogP: 7.03
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.28
LogP ≤ 5	7.03
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-(furan-3-yl)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-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176882338) is benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)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-(furan-3-yl)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-(furan-3-yl)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-c3ccoc3)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is OQCCXNRLJFEPJO-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H46ClFN4O5/c1-2-50-37-10-6-9-36(42)35(37)26-45-20-22-46(23-21-45)39(47)38(43-40(48)51-27-29-7-4-3-5-8-29)30-13-17-44(18-14-30)19-15-31-25-33(41)11-12-34(31)32-16-24-49-28-32/h3-12,16,24-25,28,30,38H,2,13-15,17-23,26-27H2,1H3,(H,43,48)/t38-/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)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-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 717.28 g/mol, XLogP of 7.03, 13 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-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176882338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).