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

C27H27ClF3N5O6 — CID 11556269

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11556269) has the molecular formula C27H27ClF3N5O6 and a molecular weight of 609.99 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11556269
• Molecular Formula: C27H27ClF3N5O6
• Molecular Weight: 609.99 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
• InChI: InChI=1S/C27H27ClF3N5O6/c1-25(2,3)42-22(38)33-10-11-41-23(39)34-20-13-17(8-9-19(20)28)36-24(40)35(21(37)26(36,4)5)16-7-6-15(14-32)18(12-16)27(29,30)31/h6-9,12-13H,10-11H2,1-5H3,(H,33,38)(H,34,39)
• InChIKey: CUTRDQNISAEVEJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (CID 11556269) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)NCCOC(=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 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is CUTRDQNISAEVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O6/c1-25(2,3)42-22(38)33-10-11-41-23(39)34-20-13-17(8-9-19(20)28)36-24(40)35(21(37)26(36,4)5)16-7-6-15(14-32)18(12-16)27(29,30)31/h6-9,12-13H,10-11H2,1-5H3,(H,33,38)(H,34,39).

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]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 609.99 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]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 11556269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).