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

C27H28ClF3N6O4 — CID 11635687

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

2-(4-methylpiperazin-1-yl)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11635687) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)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: 2-(4-methylpiperazin-1-yl)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11635687
• Molecular Formula: C27H28ClF3N6O4
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-(4-methylpiperazin-1-yl)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• SMILES: CN1CCN(CCOC(=O)Nc2cc(N3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2Cl)CC1
• InChI: InChI=1S/C27H28ClF3N6O4/c1-26(2)23(38)36(18-5-4-17(16-32)20(14-18)27(29,30)31)25(40)37(26)19-6-7-21(28)22(15-19)33-24(39)41-13-12-35-10-8-34(3)9-11-35/h4-7,14-15H,8-13H2,1-3H3,(H,33,39)
• InChIKey: HWIUQKWBTBLVKK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 109.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)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 2-(4-methylpiperazin-1-yl)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (CID 11635687) is 2-(4-methylpiperazin-1-yl)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 2-(4-methylpiperazin-1-yl)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 2-(4-methylpiperazin-1-yl)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is CN1CCN(CCOC(=O)Nc2cc(N3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2Cl)CC1.

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

The InChIKey is HWIUQKWBTBLVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-26(2)23(38)36(18-5-4-17(16-32)20(14-18)27(29,30)31)25(40)37(26)19-6-7-21(28)22(15-19)33-24(39)41-13-12-35-10-8-34(3)9-11-35/h4-7,14-15H,8-13H2,1-3H3,(H,33,39).

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

2-(4-methylpiperazin-1-yl)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 593.01 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)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 11635687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).