3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one

C29H30ClFN4O2 — CID 166165713

IUPAC3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one
SMILESCC(C)(C)N1CCN(c2cccc(-c3cc(F)cc(-c4ccc(-n5cc[nH]c5=O)c(Cl)c4)c3O)c2)CC1
InChIInChI=1S/C29H30ClFN4O2/c1-29(2,3)34-13-11-33(12-14-34)22-6-4-5-19(15-22)23-17-21(31)18-24(27(23)36)20-7-8-26(25(30)16-20)35-10-9-32-28(35)37/h4-10,15-18,36H,11-14H2,1-3H3,(H,32,37)
InChIKeyKJCMHLVMBTZDKY-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.92
Rot. Bonds4

About 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one

3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one (PubChem CID 166165713) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one
PubChem CID166165713
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC Name3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one
SMILESCC(C)(C)N1CCN(c2cccc(-c3cc(F)cc(-c4ccc(-n5cc[nH]c5=O)c(Cl)c4)c3O)c2)CC1
InChIInChI=1S/C29H30ClFN4O2/c1-29(2,3)34-13-11-33(12-14-34)22-6-4-5-19(15-22)23-17-21(31)18-24(27(23)36)20-7-8-26(25(30)16-20)35-10-9-32-28(35)37/h4-10,15-18,36H,11-14H2,1-3H3,(H,32,37)
InChIKeyKJCMHLVMBTZDKY-UHFFFAOYSA-N
XLogP5.92
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one (CID 166165713) is 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one is CC(C)(C)N1CCN(c2cccc(-c3cc(F)cc(-c4ccc(-n5cc[nH]c5=O)c(Cl)c4)c3O)c2)CC1.
What is the InChIKey of 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one?
The InChIKey is KJCMHLVMBTZDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-29(2,3)34-13-11-33(12-14-34)22-6-4-5-19(15-22)23-17-21(31)18-24(27(23)36)20-7-8-26(25(30)16-20)35-10-9-32-28(35)37/h4-10,15-18,36H,11-14H2,1-3H3,(H,32,37).
What are the key properties of 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one?
3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one has a molecular weight of 521.04 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one is sourced from PubChem (CID 166165713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).