1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide

C28H38FN3O3Si — CID 10164568

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CCc1ccc(F)cc1OCc1ccccc1)n1cnc(C(N)=O)c1
InChIInChI=1S/C28H38FN3O3Si/c1-20(35-36(5,6)28(2,3)4)25(32-17-24(27(30)33)31-19-32)15-13-22-12-14-23(29)16-26(22)34-18-21-10-8-7-9-11-21/h7-12,14,16-17,19-20,25H,13,15,18H2,1-6H3,(H2,30,33)
InChIKeyUXCXHOIMCFICIX-UHFFFAOYSA-N
MW511.71 g/mol
LogP6.28
Rot. Bonds11

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide

1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10164568) has the molecular formula C28H38FN3O3Si and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide
PubChem CID10164568
Molecular FormulaC28H38FN3O3Si
Molecular Weight511.71 g/mol
Exact Mass511.27
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CCc1ccc(F)cc1OCc1ccccc1)n1cnc(C(N)=O)c1
InChIInChI=1S/C28H38FN3O3Si/c1-20(35-36(5,6)28(2,3)4)25(32-17-24(27(30)33)31-19-32)15-13-22-12-14-23(29)16-26(22)34-18-21-10-8-7-9-11-21/h7-12,14,16-17,19-20,25H,13,15,18H2,1-6H3,(H2,30,33)
InChIKeyUXCXHOIMCFICIX-UHFFFAOYSA-N
XLogP6.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide (CID 10164568) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide is CC(O[Si](C)(C)C(C)(C)C)C(CCc1ccc(F)cc1OCc1ccccc1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is UXCXHOIMCFICIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O3Si/c1-20(35-36(5,6)28(2,3)4)25(32-17-24(27(30)33)31-19-32)15-13-22-12-14-23(29)16-26(22)34-18-21-10-8-7-9-11-21/h7-12,14,16-17,19-20,25H,13,15,18H2,1-6H3,(H2,30,33).
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide?
1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluoro-2-phenylmethoxyphenyl)pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10164568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).