6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide

C31H24ClF3N4O5 — CID 175178860

About 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide

6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide (PubChem CID 175178860) has the molecular formula C31H24ClF3N4O5 and a molecular weight of 625.00 g/mol. Its IUPAC name is 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
• PubChem CID: 175178860
• Molecular Formula: C31H24ClF3N4O5
• Molecular Weight: 625.00 g/mol
• Exact Mass: 624.14
• IUPAC Name: 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
• SMILES: Cc1ccc(CC(NC(=O)c2cc(Cl)nnc2Oc2cccc(C(F)(F)F)c2)C(O)N2C(=O)c3ccccc3C2=O)c(C)c1
• InChI: InChI=1S/C31H24ClF3N4O5/c1-16-10-11-18(17(2)12-16)13-24(30(43)39-28(41)21-8-3-4-9-22(21)29(39)42)36-26(40)23-15-25(32)37-38-27(23)44-20-7-5-6-19(14-20)31(33,34)35/h3-12,14-15,24,30,43H,13H2,1-2H3,(H,36,40)
• InChIKey: FHLLLIAJMYPNBQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide?

The IUPAC name of 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide (CID 175178860) is 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide?

The canonical SMILES for 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide is Cc1ccc(CC(NC(=O)c2cc(Cl)nnc2Oc2cccc(C(F)(F)F)c2)C(O)N2C(=O)c3ccccc3C2=O)c(C)c1.

What is the InChIKey of 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide?

The InChIKey is FHLLLIAJMYPNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N4O5/c1-16-10-11-18(17(2)12-16)13-24(30(43)39-28(41)21-8-3-4-9-22(21)29(39)42)36-26(40)23-15-25(32)37-38-27(23)44-20-7-5-6-19(14-20)31(33,34)35/h3-12,14-15,24,30,43H,13H2,1-2H3,(H,36,40).

What are the key properties of 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide?

6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide has a molecular weight of 625.00 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-(2,4-dimethylphenyl)-1-(1,3-dioxoisoindol-2-yl)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide is sourced from PubChem (CID 175178860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).