4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile

C21H27F4N3O2Si — CID 59754278

IUPAC4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1F
InChIInChI=1S/C21H27F4N3O2Si/c1-12-14(8-7-13(11-26)16(12)22)28-18(21(23,24)25)17-15(9-10-27(17)19(28)29)30-31(5,6)20(2,3)4/h7-8,15,17-18H,9-10H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyRQNJKSPIYQWAGG-NJAFHUGGSA-N
MW457.54 g/mol
LogP5.34
Rot. Bonds3

About 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile

4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile (PubChem CID 59754278) has the molecular formula C21H27F4N3O2Si and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile
PubChem CID59754278
Molecular FormulaC21H27F4N3O2Si
Molecular Weight457.54 g/mol
Exact Mass457.18
IUPAC Name4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1F
InChIInChI=1S/C21H27F4N3O2Si/c1-12-14(8-7-13(11-26)16(12)22)28-18(21(23,24)25)17-15(9-10-27(17)19(28)29)30-31(5,6)20(2,3)4/h7-8,15,17-18H,9-10H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyRQNJKSPIYQWAGG-NJAFHUGGSA-N
XLogP5.34
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile (CID 59754278) is 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile is Cc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1F.
What is the InChIKey of 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile?
The InChIKey is RQNJKSPIYQWAGG-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H27F4N3O2Si/c1-12-14(8-7-13(11-26)16(12)22)28-18(21(23,24)25)17-15(9-10-27(17)19(28)29)30-31(5,6)20(2,3)4/h7-8,15,17-18H,9-10H2,1-6H3/t15-,17+,18+/m1/s1.
What are the key properties of 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile?
4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile has a molecular weight of 457.54 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 59754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).