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

C30H34ClFN4O2 — CID 166165675

IUPAC1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C30H34ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-9,16-19,37H,10-15H2,1-4H3
InChIKeyDDKBVPJZBORPOZ-UHFFFAOYSA-N
MW537.08 g/mol
LogP6.31
Rot. Bonds4

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

1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one (PubChem CID 166165675) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one
PubChem CID166165675
Molecular FormulaC30H34ClFN4O2
Molecular Weight537.08 g/mol
Exact Mass536.24
IUPAC Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C30H34ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-9,16-19,37H,10-15H2,1-4H3
InChIKeyDDKBVPJZBORPOZ-UHFFFAOYSA-N
XLogP6.31
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one (CID 166165675) is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one is CN1CCN(c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)C1=O.
What is the InChIKey of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one?
The InChIKey is DDKBVPJZBORPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-9,16-19,37H,10-15H2,1-4H3.
What are the key properties of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one?
1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one has a molecular weight of 537.08 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 166165675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).