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

C22H19ClF3N5O4 — CID 11713200

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

2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11713200) has the molecular formula C22H19ClF3N5O4 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11713200
• Molecular Formula: C22H19ClF3N5O4
• Molecular Weight: 509.87 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)c(NC(=O)OCCN)c1
• InChI: InChI=1S/C22H19ClF3N5O4/c1-21(2)18(32)30(13-4-3-12(11-28)15(9-13)22(24,25)26)20(34)31(21)14-5-6-16(23)17(10-14)29-19(33)35-8-7-27/h3-6,9-10H,7-8,27H2,1-2H3,(H,29,33)
• InChIKey: MIZKGPZLVHQZOB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 128.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (CID 11713200) is 2-aminoethyl 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 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for 2-aminoethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)c(NC(=O)OCCN)c1.

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

The InChIKey is MIZKGPZLVHQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4/c1-21(2)18(32)30(13-4-3-12(11-28)15(9-13)22(24,25)26)20(34)31(21)14-5-6-16(23)17(10-14)29-19(33)35-8-7-27/h3-6,9-10H,7-8,27H2,1-2H3,(H,29,33).

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

2-aminoethyl 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 509.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 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 11713200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).