4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

C25H18ClF4N3O2 — CID 19406404

About 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19406404) has the molecular formula C25H18ClF4N3O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19406404
• Molecular Formula: C25H18ClF4N3O2
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.10
• IUPAC Name: 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1ccc(Cl)c(OCc2ccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)cc2)c1
• InChI: InChI=1S/C25H18ClF4N3O2/c1-14-2-7-19(26)22(8-14)35-13-15-3-5-16(6-4-15)25(34)32-17-10-31-33(11-17)12-18-20(27)9-21(28)24(30)23(18)29/h2-11H,12-13H2,1H3,(H,32,34)
• InChIKey: VYLHYRMQENUNNH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	6.28
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-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19406404) is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccc(Cl)c(OCc2ccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)cc2)c1.

What is the InChIKey of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is VYLHYRMQENUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O2/c1-14-2-7-19(26)22(8-14)35-13-15-3-5-16(6-4-15)25(34)32-17-10-31-33(11-17)12-18-20(27)9-21(28)24(30)23(18)29/h2-11H,12-13H2,1H3,(H,32,34).

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

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 503.88 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19406404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).