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

C30H31ClF2N4O2 — CID 166165606

IUPAC1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(F)cc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H31ClF2N4O2/c1-30(2,3)36-10-8-35(9-11-36)23-14-20(13-21(32)16-23)25-18-22(33)17-24(28(25)38)19-5-6-27(26(31)15-19)37-12-7-34(4)29(37)39/h5-7,12-18,38H,8-11H2,1-4H3
InChIKeyGHDSMOBEDSUDRF-UHFFFAOYSA-N
MW553.05 g/mol
LogP6.07
Rot. Bonds4

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

1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165606) has the molecular formula C30H31ClF2N4O2 and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165606
Molecular FormulaC30H31ClF2N4O2
Molecular Weight553.05 g/mol
Exact Mass552.21
IUPAC Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(F)cc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H31ClF2N4O2/c1-30(2,3)36-10-8-35(9-11-36)23-14-20(13-21(32)16-23)25-18-22(33)17-24(28(25)38)19-5-6-27(26(31)15-19)37-12-7-34(4)29(37)39/h5-7,12-18,38H,8-11H2,1-4H3
InChIKeyGHDSMOBEDSUDRF-UHFFFAOYSA-N
XLogP6.07
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165606) is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(F)cc(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)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is GHDSMOBEDSUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O2/c1-30(2,3)36-10-8-35(9-11-36)23-14-20(13-21(32)16-23)25-18-22(33)17-24(28(25)38)19-5-6-27(26(31)15-19)37-12-7-34(4)29(37)39/h5-7,12-18,38H,8-11H2,1-4H3.
What are the key properties of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 553.05 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).