3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C27H16Cl3F9N4O2 — CID 56982546

IUPAC3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCN1C(=O)C(=NC(N(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H16Cl3F9N4O2/c1-41-21(44)20(42(23(41)45)15-8-6-7-14(13-15)25(31,32)33)40-22(24(28,29)30)43(18-11-4-2-9-16(18)26(34,35)36)19-12-5-3-10-17(19)27(37,38)39/h2-13,22H,1H3
InChIKeyNIJPDAFEJOVFPL-UHFFFAOYSA-N
MW705.79 g/mol
LogP9.07
Rot. Bonds5

About 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 56982546) has the molecular formula C27H16Cl3F9N4O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID56982546
Molecular FormulaC27H16Cl3F9N4O2
Molecular Weight705.79 g/mol
Exact Mass704.02
IUPAC Name3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCN1C(=O)C(=NC(N(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H16Cl3F9N4O2/c1-41-21(44)20(42(23(41)45)15-8-6-7-14(13-15)25(31,32)33)40-22(24(28,29)30)43(18-11-4-2-9-16(18)26(34,35)36)19-12-5-3-10-17(19)27(37,38)39/h2-13,22H,1H3
InChIKeyNIJPDAFEJOVFPL-UHFFFAOYSA-N
XLogP9.07
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.79
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 56982546) is 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CN1C(=O)C(=NC(N(c2ccccc2C(F)(F)F)c2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is NIJPDAFEJOVFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl3F9N4O2/c1-41-21(44)20(42(23(41)45)15-8-6-7-14(13-15)25(31,32)33)40-22(24(28,29)30)43(18-11-4-2-9-16(18)26(34,35)36)19-12-5-3-10-17(19)27(37,38)39/h2-13,22H,1H3.
What are the key properties of 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 705.79 g/mol, XLogP of 9.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2,2,2-trichloro-1-[2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]anilino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 56982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).