ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate

C22H18ClF3N4O4 — CID 11540511

About ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate

ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11540511) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11540511
• Molecular Formula: C22H18ClF3N4O4
• Molecular Weight: 494.86 g/mol
• Exact Mass: 494.10
• IUPAC Name: ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
• InChI: InChI=1S/C22H18ClF3N4O4/c1-4-34-19(32)28-17-10-14(7-8-16(17)23)30-20(33)29(18(31)21(30,2)3)13-6-5-12(11-27)15(9-13)22(24,25)26/h5-10H,4H2,1-3H3,(H,28,32)
• InChIKey: VPOCNYXUFBAZIF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (CID 11540511) is ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is CCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl.

What is the InChIKey of ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is VPOCNYXUFBAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-4-34-19(32)28-17-10-14(7-8-16(17)23)30-20(33)29(18(31)21(30,2)3)13-6-5-12(11-27)15(9-13)22(24,25)26/h5-10H,4H2,1-3H3,(H,28,32).

What are the key properties of ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 494.86 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11540511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).