4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one

C24H27F6N5O2Si — CID 86593829

IUPAC4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one
SMILESC[Si](C)(C)CCOCn1c(N2CCN(c3ncccc3C(F)(F)F)CC2=O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H27F6N5O2Si/c1-38(2,3)12-11-37-15-35-19-7-6-16(23(25,26)27)13-18(19)32-22(35)34-10-9-33(14-20(34)36)21-17(24(28,29)30)5-4-8-31-21/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyLICPXFNFCAIBLY-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.63
Rot. Bonds7

About 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one

4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one (PubChem CID 86593829) has the molecular formula C24H27F6N5O2Si and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one
PubChem CID86593829
Molecular FormulaC24H27F6N5O2Si
Molecular Weight559.59 g/mol
Exact Mass559.18
IUPAC Name4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one
SMILESC[Si](C)(C)CCOCn1c(N2CCN(c3ncccc3C(F)(F)F)CC2=O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H27F6N5O2Si/c1-38(2,3)12-11-37-15-35-19-7-6-16(23(25,26)27)13-18(19)32-22(35)34-10-9-33(14-20(34)36)21-17(24(28,29)30)5-4-8-31-21/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyLICPXFNFCAIBLY-UHFFFAOYSA-N
XLogP5.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one?
The IUPAC name of 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one (CID 86593829) is 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one?
The canonical SMILES for 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one is C[Si](C)(C)CCOCn1c(N2CCN(c3ncccc3C(F)(F)F)CC2=O)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one?
The InChIKey is LICPXFNFCAIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N5O2Si/c1-38(2,3)12-11-37-15-35-19-7-6-16(23(25,26)27)13-18(19)32-22(35)34-10-9-33(14-20(34)36)21-17(24(28,29)30)5-4-8-31-21/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one?
4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one has a molecular weight of 559.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-2-pyridinyl]-1-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]piperazin-2-one is sourced from PubChem (CID 86593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).