4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide

C27H27Cl2F2N3O2 — CID 46099146

About 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 46099146) has the molecular formula C27H27Cl2F2N3O2 and a molecular weight of 534.43 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
• PubChem CID: 46099146
• Molecular Formula: C27H27Cl2F2N3O2
• Molecular Weight: 534.43 g/mol
• Exact Mass: 533.14
• IUPAC Name: 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H27Cl2F2N3O2/c28-21-10-8-19(9-11-21)26(36-18-22-24(30)6-3-7-25(22)31)17-33-12-14-34(15-13-33)27(35)32-16-20-4-1-2-5-23(20)29/h1-11,26H,12-18H2,(H,32,35)
• InChIKey: GWXYHYWFUWZQDF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide (CID 46099146) is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccccc1Cl)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide?

The InChIKey is GWXYHYWFUWZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O2/c28-21-10-8-19(9-11-21)26(36-18-22-24(30)6-3-7-25(22)31)17-33-12-14-34(15-13-33)27(35)32-16-20-4-1-2-5-23(20)29/h1-11,26H,12-18H2,(H,32,35).

What are the key properties of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide?

4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 534.43 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46099146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).