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

C25H23F3N4O2S — CID 54587320

IUPAC1-[[2-(benzylamino)-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(NCc2ccccc2)c1
InChIInChI=1S/C25H23F3N4O2S/c1-24(2)22(33)32(19-8-10-20(11-9-19)35-25(26,27)28)23(34)31(24)16-18-12-13-29-21(14-18)30-15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,29,30)
InChIKeyVQOBYAUGMNOJKG-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.05
Rot. Bonds7

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

1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54587320) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54587320
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name1-[[2-(benzylamino)-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(NCc2ccccc2)c1
InChIInChI=1S/C25H23F3N4O2S/c1-24(2)22(33)32(19-8-10-20(11-9-19)35-25(26,27)28)23(34)31(24)16-18-12-13-29-21(14-18)30-15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,29,30)
InChIKeyVQOBYAUGMNOJKG-UHFFFAOYSA-N
XLogP6.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.05
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-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54587320) is 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[[2-(benzylamino)-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(NCc2ccccc2)c1.
What is the InChIKey of 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is VQOBYAUGMNOJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-24(2)22(33)32(19-8-10-20(11-9-19)35-25(26,27)28)23(34)31(24)16-18-12-13-29-21(14-18)30-15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,29,30).
What are the key properties of 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 500.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).