5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione

C22H26F6N6O3Si — CID 174058916

IUPAC5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)C(=Cn2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)N(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C22H26F6N6O3Si/c1-20(2,3)38(5,6)37-8-7-34-14(18(35)32(4)19(34)36)11-33-12-29-17(31-33)13-9-15(21(23,24)25)30-16(10-13)22(26,27)28/h9-12H,7-8H2,1-6H3
InChIKeyPIPBQBUNOUVIDW-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.09
Rot. Bonds6

About 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione

5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione (PubChem CID 174058916) has the molecular formula C22H26F6N6O3Si and a molecular weight of 564.56 g/mol. Its IUPAC name is 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione
PubChem CID174058916
Molecular FormulaC22H26F6N6O3Si
Molecular Weight564.56 g/mol
Exact Mass564.17
IUPAC Name5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)C(=Cn2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)N(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C22H26F6N6O3Si/c1-20(2,3)38(5,6)37-8-7-34-14(18(35)32(4)19(34)36)11-33-12-29-17(31-33)13-9-15(21(23,24)25)30-16(10-13)22(26,27)28/h9-12H,7-8H2,1-6H3
InChIKeyPIPBQBUNOUVIDW-UHFFFAOYSA-N
XLogP5.09
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione (CID 174058916) is 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione is CN1C(=O)C(=Cn2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)N(CCO[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is PIPBQBUNOUVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N6O3Si/c1-20(2,3)38(5,6)37-8-7-34-14(18(35)32(4)19(34)36)11-33-12-29-17(31-33)13-9-15(21(23,24)25)30-16(10-13)22(26,27)28/h9-12H,7-8H2,1-6H3.
What are the key properties of 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione?
5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 564.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 174058916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).