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

C29H30ClF3N4O3 — CID 162595630

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

2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile (PubChem CID 162595630) has the molecular formula C29H30ClF3N4O3 and a molecular weight of 575.03 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile
• PubChem CID: 162595630
• Molecular Formula: C29H30ClF3N4O3
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile
• SMILES: Cc1c([N+]2([O-])CN(CCCOc3ccc(C4=CCN(C)C=C4)c(C(F)(F)F)c3)C(C)(C)C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C29H30ClF3N4O3/c1-19-25(9-6-21(17-34)26(19)30)37(39)18-36(28(2,3)27(37)38)12-5-15-40-22-7-8-23(24(16-22)29(31,32)33)20-10-13-35(4)14-11-20/h6-11,13,16H,5,12,14-15,18H2,1-4H3
• InChIKey: QOPJQMPWLVLELE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile (CID 162595630) is 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile.

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

The canonical SMILES for 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile is Cc1c([N+]2([O-])CN(CCCOc3ccc(C4=CCN(C)C=C4)c(C(F)(F)F)c3)C(C)(C)C2=O)ccc(C#N)c1Cl.

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

The InChIKey is QOPJQMPWLVLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O3/c1-19-25(9-6-21(17-34)26(19)30)37(39)18-36(28(2,3)27(37)38)12-5-15-40-22-7-8-23(24(16-22)29(31,32)33)20-10-13-35(4)14-11-20/h6-11,13,16H,5,12,14-15,18H2,1-4H3.

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

2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile has a molecular weight of 575.03 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4,4-dimethyl-3-[3-[4-(1-methyl-2H-pyridin-4-yl)-3-(trifluoromethyl)phenoxy]propyl]-1-oxido-5-oxoimidazolidin-1-ium-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 162595630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).