4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide

C26H18Cl2F5N3O2 — CID 5075159

About 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide

4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 5075159) has the molecular formula C26H18Cl2F5N3O2 and a molecular weight of 570.35 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 5075159
• Molecular Formula: C26H18Cl2F5N3O2
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.07
• IUPAC Name: 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C26H18Cl2F5N3O2/c1-12-25(13(2)36(35-12)10-17-20(29)22(31)24(33)23(32)21(17)30)34-26(37)15-5-3-14(4-6-15)11-38-19-9-16(27)7-8-18(19)28/h3-9H,10-11H2,1-2H3,(H,34,37)
• InChIKey: RKPCKKVZIFKDTO-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 5075159) is 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1.

What is the InChIKey of 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is RKPCKKVZIFKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F5N3O2/c1-12-25(13(2)36(35-12)10-17-20(29)22(31)24(33)23(32)21(17)30)34-26(37)15-5-3-14(4-6-15)11-38-19-9-16(27)7-8-18(19)28/h3-9H,10-11H2,1-2H3,(H,34,37).

What are the key properties of 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?

4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 570.35 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 5075159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).