3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

C24H18Cl2F5N3O2 — CID 3726013

About 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3726013) has the molecular formula C24H18Cl2F5N3O2 and a molecular weight of 546.32 g/mol. Its IUPAC name is 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 3726013
• Molecular Formula: C24H18Cl2F5N3O2
• Molecular Weight: 546.32 g/mol
• Exact Mass: 545.07
• IUPAC Name: 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
• InChI: InChI=1S/C24H18Cl2F5N3O2/c1-36-23-15(10-12(25)11-16(23)26)24(35)32-13-2-4-14(5-3-13)33-6-8-34(9-7-33)22-20(30)18(28)17(27)19(29)21(22)31/h2-5,10-11H,6-9H2,1H3,(H,32,35)
• InChIKey: MQLGFVUHXDVLDQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.32
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 3726013) is 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1.

What is the InChIKey of 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?

The InChIKey is MQLGFVUHXDVLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F5N3O2/c1-36-23-15(10-12(25)11-16(23)26)24(35)32-13-2-4-14(5-3-13)33-6-8-34(9-7-33)22-20(30)18(28)17(27)19(29)21(22)31/h2-5,10-11H,6-9H2,1H3,(H,32,35).

What are the key properties of 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?

3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 546.32 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3726013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).