4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

C28H30ClF2N3O4 — CID 46099138

About 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 46099138) has the molecular formula C28H30ClF2N3O4 and a molecular weight of 546.01 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
• PubChem CID: 46099138
• Molecular Formula: C28H30ClF2N3O4
• Molecular Weight: 546.01 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
• SMILES: COc1cccc(C(CN2CCN(C(=O)Nc3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H30ClF2N3O4/c1-36-25-7-3-5-21(17-25)26(37-19-20-4-2-6-22(29)16-20)18-33-12-14-34(15-13-33)28(35)32-23-8-10-24(11-9-23)38-27(30)31/h2-11,16-17,26-27H,12-15,18-19H2,1H3,(H,32,35)
• InChIKey: WLZDQZLLLWMOBC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 46099138) is 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is COc1cccc(C(CN2CCN(C(=O)Nc3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?

The InChIKey is WLZDQZLLLWMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O4/c1-36-25-7-3-5-21(17-25)26(37-19-20-4-2-6-22(29)16-20)18-33-12-14-34(15-13-33)28(35)32-23-8-10-24(11-9-23)38-27(30)31/h2-11,16-17,26-27H,12-15,18-19H2,1H3,(H,32,35).

What are the key properties of 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?

4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 546.01 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46099138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).