2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile

C29H28ClF3N4O4 — CID 129252668

About 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 129252668) has the molecular formula C29H28ClF3N4O4 and a molecular weight of 589.01 g/mol. Its IUPAC name is 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile
• PubChem CID: 129252668
• Molecular Formula: C29H28ClF3N4O4
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)N(CCCOc3ccc(C4=CC(C)N(O)C=C4)cc3C(F)(F)F)C(C)(C)C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C29H28ClF3N4O4/c1-17-14-20(10-12-36(17)40)19-7-9-24(22(15-19)29(31,32)33)41-13-5-11-35-27(39)37(26(38)28(35,3)4)23-8-6-21(16-34)25(30)18(23)2/h6-10,12,14-15,17,40H,5,11,13H2,1-4H3
• InChIKey: PLDPMWZIOTXZEZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile?

The IUPAC name of 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile (CID 129252668) is 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(CCCOc3ccc(C4=CC(C)N(O)C=C4)cc3C(F)(F)F)C(C)(C)C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile?

The InChIKey is PLDPMWZIOTXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4/c1-17-14-20(10-12-36(17)40)19-7-9-24(22(15-19)29(31,32)33)41-13-5-11-35-27(39)37(26(38)28(35,3)4)23-8-6-21(16-34)25(30)18(23)2/h6-10,12,14-15,17,40H,5,11,13H2,1-4H3.

What are the key properties of 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile?

2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 589.01 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[3-[4-(1-hydroxy-2-methyl-2H-pyridin-4-yl)-2-(trifluoromethyl)phenoxy]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 129252668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).