1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H29Cl2FN2O9 — CID 11204471

About 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11204471) has the molecular formula C29H29Cl2FN2O9 and a molecular weight of 639.46 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 11204471
• Molecular Formula: C29H29Cl2FN2O9
• Molecular Weight: 639.46 g/mol
• Exact Mass: 638.12
• IUPAC Name: 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN1CCC(C2=CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)(c2ccc(F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H21Cl2FN2O2.C6H8O7/c1-27-8-6-23(7-9-27,16-2-4-19(26)5-3-16)20-13-21(29)28(22(20)30)14-15-10-17(24)12-18(25)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,10-13H,6-9,14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NGXJAQHLCZYXHP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 172.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.46
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11204471) is 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CCC(C2=CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)(c2ccc(F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is NGXJAQHLCZYXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O2.C6H8O7/c1-27-8-6-23(7-9-27,16-2-4-19(26)5-3-16)20-13-21(29)28(22(20)30)14-15-10-17(24)12-18(25)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,10-13H,6-9,14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 639.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).