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

C30H31F3N4O2 — CID 166165677

IUPAC1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccc(F)c(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2F)c1=O
InChIInChI=1S/C30H31F3N4O2/c1-30(2,3)36-12-10-35(11-13-36)27-16-20(5-7-24(27)32)23-18-21(31)17-22(28(23)38)19-6-8-26(25(33)15-19)37-14-9-34(4)29(37)39/h5-9,14-18,38H,10-13H2,1-4H3
InChIKeyGJKQJPPARRKIBL-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.55
Rot. Bonds4

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

1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one (PubChem CID 166165677) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one
PubChem CID166165677
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccc(F)c(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2F)c1=O
InChIInChI=1S/C30H31F3N4O2/c1-30(2,3)36-12-10-35(11-13-36)27-16-20(5-7-24(27)32)23-18-21(31)17-22(28(23)38)19-6-8-26(25(33)15-19)37-14-9-34(4)29(37)39/h5-9,14-18,38H,10-13H2,1-4H3
InChIKeyGJKQJPPARRKIBL-UHFFFAOYSA-N
XLogP5.55
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.55
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)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one (CID 166165677) is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccc(F)c(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2F)c1=O.
What is the InChIKey of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one?
The InChIKey is GJKQJPPARRKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-30(2,3)36-12-10-35(11-13-36)27-16-20(5-7-24(27)32)23-18-21(31)17-22(28(23)38)19-6-8-26(25(33)15-19)37-14-9-34(4)29(37)39/h5-9,14-18,38H,10-13H2,1-4H3.
What are the key properties of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one has a molecular weight of 536.60 g/mol, XLogP of 5.55, 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)-4-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-fluorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).