1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine

C21H17F4N5O4S — CID 174982506

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
SMILESCNC(=O)c1ccc(N2C(=NS(=O)O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C21H17F4N5O4S/c1-20(2)18(32)29(12-5-4-11(10-26)15(8-12)21(23,24)25)19(28-35(33)34)30(20)13-6-7-14(16(22)9-13)17(31)27-3/h4-9H,1-3H3,(H,27,31)(H,33,34)
InChIKeyBURCWRDTYYFZNN-UHFFFAOYSA-N
MW511.46 g/mol
LogP3.20
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine (PubChem CID 174982506) has the molecular formula C21H17F4N5O4S and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
PubChem CID174982506
Molecular FormulaC21H17F4N5O4S
Molecular Weight511.46 g/mol
Exact Mass511.09
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
SMILESCNC(=O)c1ccc(N2C(=NS(=O)O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C21H17F4N5O4S/c1-20(2)18(32)29(12-5-4-11(10-26)15(8-12)21(23,24)25)19(28-35(33)34)30(20)13-6-7-14(16(22)9-13)17(31)27-3/h4-9H,1-3H3,(H,27,31)(H,33,34)
InChIKeyBURCWRDTYYFZNN-UHFFFAOYSA-N
XLogP3.20
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-acetyl-3-fluorophenyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58083481
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222589
4-[(5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222502
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate
CID 151336811
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
CID 153151938
4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 162559717
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 155308155

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine (CID 174982506) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine is CNC(=O)c1ccc(N2C(=NS(=O)O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine?
The InChIKey is BURCWRDTYYFZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O4S/c1-20(2)18(32)29(12-5-4-11(10-26)15(8-12)21(23,24)25)19(28-35(33)34)30(20)13-6-7-14(16(22)9-13)17(31)27-3/h4-9H,1-3H3,(H,27,31)(H,33,34).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine has a molecular weight of 511.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine is sourced from PubChem (CID 174982506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).