3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

C24H22BrClF3N3O2 — CID 19324006

About 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide

3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (PubChem CID 19324006) has the molecular formula C24H22BrClF3N3O2 and a molecular weight of 556.81 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• PubChem CID: 19324006
• Molecular Formula: C24H22BrClF3N3O2
• Molecular Weight: 556.81 g/mol
• Exact Mass: 555.05
• IUPAC Name: 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2cccc(Br)c2)c1
• InChI: InChI=1S/C24H22BrClF3N3O2/c25-18-6-2-7-19(13-18)34-14-15-4-1-5-17(12-15)23(33)30-10-3-11-32-21(16-8-9-16)20(26)22(31-32)24(27,28)29/h1-2,4-7,12-13,16H,3,8-11,14H2,(H,30,33)
• InChIKey: CVFRPBHIBLETPU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide (CID 19324006) is 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide.

What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2cccc(Br)c2)c1.

What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

The InChIKey is CVFRPBHIBLETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClF3N3O2/c25-18-6-2-7-19(13-18)34-14-15-4-1-5-17(12-15)23(33)30-10-3-11-32-21(16-8-9-16)20(26)22(31-32)24(27,28)29/h1-2,4-7,12-13,16H,3,8-11,14H2,(H,30,33).

What are the key properties of 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide?

3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide has a molecular weight of 556.81 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide is sourced from PubChem (CID 19324006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).