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

C20H17F6N3O6 — CID 10436323

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

1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 10436323) has the molecular formula C20H17F6N3O6 and a molecular weight of 509.36 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 10436323
• Molecular Formula: C20H17F6N3O6
• Molecular Weight: 509.36 g/mol
• Exact Mass: 509.10
• IUPAC Name: 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1ccncc1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O4.C2HF3O2/c1-17(2)15(26)24(12-3-5-13(6-4-12)28-18(19,20)21)16(27)23(17)10-11-7-8-22-9-14(11)25;3-2(4,5)1(6)7/h3-9,25H,10H2,1-2H3;(H,6,7)
• InChIKey: GAWVUWPUFIEVDB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 10436323) is 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1ccncc1O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is GAWVUWPUFIEVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4.C2HF3O2/c1-17(2)15(26)24(12-3-5-13(6-4-12)28-18(19,20)21)16(27)23(17)10-11-7-8-22-9-14(11)25;3-2(4,5)1(6)7/h3-9,25H,10H2,1-2H3;(H,6,7).

What are the key properties of 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 509.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-hydroxy-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10436323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).