5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C21H19F6N3O6S — CID 10482803

IUPAC5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CN1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O4S.C2HF3O2/c1-12-10-23-9-8-13(12)11-24-17(27)25(16(26)18(24,2)3)14-4-6-15(7-5-14)30(28,29)19(20,21)22;3-2(4,5)1(6)7/h4-10H,11H2,1-3H3;(H,6,7)
InChIKeyHNJYVKQPCIFPAS-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.06
Rot. Bonds4

About 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 10482803) has the molecular formula C21H19F6N3O6S and a molecular weight of 555.45 g/mol. Its IUPAC name is 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID10482803
Molecular FormulaC21H19F6N3O6S
Molecular Weight555.45 g/mol
Exact Mass555.09
IUPAC Name5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CN1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O4S.C2HF3O2/c1-12-10-23-9-8-13(12)11-24-17(27)25(16(26)18(24,2)3)14-4-6-15(7-5-14)30(28,29)19(20,21)22;3-2(4,5)1(6)7/h4-10H,11H2,1-3H3;(H,6,7)
InChIKeyHNJYVKQPCIFPAS-UHFFFAOYSA-N
XLogP4.06
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 10482803) is 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1cnccc1CN1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HNJYVKQPCIFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S.C2HF3O2/c1-12-10-23-9-8-13(12)11-24-17(27)25(16(26)18(24,2)3)14-4-6-15(7-5-14)30(28,29)19(20,21)22;3-2(4,5)1(6)7/h4-10H,11H2,1-3H3;(H,6,7).
What are the key properties of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 555.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).