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

C25H16Cl3F5N4O2 — CID 57213304

IUPAC3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCN1C(=O)C(=NC(N(c2cccc(F)c2)c2cccc(F)c2)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H16Cl3F5N4O2/c1-35-21(38)20(37(23(35)39)17-8-2-5-14(11-17)25(31,32)33)34-22(24(26,27)28)36(18-9-3-6-15(29)12-18)19-10-4-7-16(30)13-19/h2-13,22H,1H3
InChIKeyBIMYLMGKZDHOKF-UHFFFAOYSA-N
MW605.78 g/mol
LogP7.32
Rot. Bonds5

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

3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 57213304) has the molecular formula C25H16Cl3F5N4O2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID57213304
Molecular FormulaC25H16Cl3F5N4O2
Molecular Weight605.78 g/mol
Exact Mass604.03
IUPAC Name3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCN1C(=O)C(=NC(N(c2cccc(F)c2)c2cccc(F)c2)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H16Cl3F5N4O2/c1-35-21(38)20(37(23(35)39)17-8-2-5-14(11-17)25(31,32)33)34-22(24(26,27)28)36(18-9-3-6-15(29)12-18)19-10-4-7-16(30)13-19/h2-13,22H,1H3
InChIKeyBIMYLMGKZDHOKF-UHFFFAOYSA-N
XLogP7.32
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 57.32
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-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 57213304) is 3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)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-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CN1C(=O)C(=NC(N(c2cccc(F)c2)c2cccc(F)c2)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-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is BIMYLMGKZDHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3F5N4O2/c1-35-21(38)20(37(23(35)39)17-8-2-5-14(11-17)25(31,32)33)34-22(24(26,27)28)36(18-9-3-6-15(29)12-18)19-10-4-7-16(30)13-19/h2-13,22H,1H3.
What are the key properties of 3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
3-methyl-5-[2,2,2-trichloro-1-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 605.78 g/mol, XLogP of 7.32, 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-(3-fluoro-N-(3-fluorophenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 57213304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).