N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide

C25H20F4N6O2S — CID 147156091

IUPACN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C25H20F4N6O2S/c1-24(2)22(37)34(16-6-4-14(12-30)18(10-16)25(27,28)29)23(38)35(24)17-7-5-15(19(26)11-17)13-32-21(36)20-31-8-9-33(20)3/h4-11H,13H2,1-3H3,(H,32,36)
InChIKeyBUXVVZHPBDDUGS-UHFFFAOYSA-N
MW544.53 g/mol
LogP4.30
Rot. Bonds5

About N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide (PubChem CID 147156091) has the molecular formula C25H20F4N6O2S and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide
PubChem CID147156091
Molecular FormulaC25H20F4N6O2S
Molecular Weight544.53 g/mol
Exact Mass544.13
IUPAC NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C25H20F4N6O2S/c1-24(2)22(37)34(16-6-4-14(12-30)18(10-16)25(27,28)29)23(38)35(24)17-7-5-15(19(26)11-17)13-32-21(36)20-31-8-9-33(20)3/h4-11H,13H2,1-3H3,(H,32,36)
InChIKeyBUXVVZHPBDDUGS-UHFFFAOYSA-N
XLogP4.30
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide (CID 147156091) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide?
The InChIKey is BUXVVZHPBDDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O2S/c1-24(2)22(37)34(16-6-4-14(12-30)18(10-16)25(27,28)29)23(38)35(24)17-7-5-15(19(26)11-17)13-32-21(36)20-31-8-9-33(20)3/h4-11H,13H2,1-3H3,(H,32,36).
What are the key properties of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide?
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 147156091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).