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

C31H24ClF3N4O5 — CID 175870693

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

6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide (PubChem CID 175870693) has the molecular formula C31H24ClF3N4O5 and a molecular weight of 625.00 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
• PubChem CID: 175870693
• Molecular Formula: C31H24ClF3N4O5
• Molecular Weight: 625.00 g/mol
• Exact Mass: 624.14
• IUPAC Name: 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
• SMILES: Cc1ccc(C[C@H](CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(Cl)nnc2Oc2cccc(C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C31H24ClF3N4O5/c1-17-10-11-19(18(2)12-17)13-21(16-43-39-29(41)23-8-3-4-9-24(23)30(39)42)36-27(40)25-15-26(32)37-38-28(25)44-22-7-5-6-20(14-22)31(33,34)35/h3-12,14-15,21H,13,16H2,1-2H3,(H,36,40)/t21-/m1/s1
• InChIKey: KASQMYAVYBMGFJ-OAQYLSRUSA-N
• XLogP: 6.13
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.00
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide?

The IUPAC name of 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide (CID 175870693) is 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide.

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

The canonical SMILES for 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide is Cc1ccc(C[C@H](CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(Cl)nnc2Oc2cccc(C(F)(F)F)c2)c(C)c1.

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

The InChIKey is KASQMYAVYBMGFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H24ClF3N4O5/c1-17-10-11-19(18(2)12-17)13-21(16-43-39-29(41)23-8-3-4-9-24(23)30(39)42)36-27(40)25-15-26(32)37-38-28(25)44-22-7-5-6-20(14-22)31(33,34)35/h3-12,14-15,21H,13,16H2,1-2H3,(H,36,40)/t21-/m1/s1.

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

6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide has a molecular weight of 625.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide is sourced from PubChem (CID 175870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).