1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C24H21F3N4O2S — CID 54586289

IUPAC1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2ccccc2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-23(2)21(32)31(18-8-10-19(11-9-18)34-24(25,26)27)22(33)30(23)15-16-12-13-28-20(14-16)29-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyHBNCPNRSSLWJKK-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.18
Rot. Bonds6

About 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54586289) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54586289
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2ccccc2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-23(2)21(32)31(18-8-10-19(11-9-18)34-24(25,26)27)22(33)30(23)15-16-12-13-28-20(14-16)29-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyHBNCPNRSSLWJKK-UHFFFAOYSA-N
XLogP6.18
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54586289) is 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2ccccc2)c1.
What is the InChIKey of 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is HBNCPNRSSLWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-23(2)21(32)31(18-8-10-19(11-9-18)34-24(25,26)27)22(33)30(23)15-16-12-13-28-20(14-16)29-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,28,29).
What are the key properties of 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 486.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-anilino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54586289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).