4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one

C30H30ClFN4O3 — CID 166165785

IUPAC4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,3)34-11-13-35(27(37)18-34)22-7-5-6-19(14-22)23-16-21(32)17-24(28(23)38)20-8-9-26(25(31)15-20)36-12-10-33(4)29(36)39/h5-10,12,14-17,38H,11,13,18H2,1-4H3
InChIKeyQOWIWJNSVOZFPA-UHFFFAOYSA-N
MW549.05 g/mol
LogP5.46
Rot. Bonds4

About 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one

4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one (PubChem CID 166165785) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one
PubChem CID166165785
Molecular FormulaC30H30ClFN4O3
Molecular Weight549.05 g/mol
Exact Mass548.20
IUPAC Name4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,3)34-11-13-35(27(37)18-34)22-7-5-6-19(14-22)23-16-21(32)17-24(28(23)38)20-8-9-26(25(31)15-20)36-12-10-33(4)29(36)39/h5-10,12,14-17,38H,11,13,18H2,1-4H3
InChIKeyQOWIWJNSVOZFPA-UHFFFAOYSA-N
XLogP5.46
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one?
The IUPAC name of 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one (CID 166165785) is 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5=O)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one?
The InChIKey is QOWIWJNSVOZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c1-30(2,3)34-11-13-35(27(37)18-34)22-7-5-6-19(14-22)23-16-21(32)17-24(28(23)38)20-8-9-26(25(31)15-20)36-12-10-33(4)29(36)39/h5-10,12,14-17,38H,11,13,18H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one?
4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one has a molecular weight of 549.05 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one is sourced from PubChem (CID 166165785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).