4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C34H39FN6O4 — CID 123418703

IUPAC4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC=Cc1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2CCCC(=O)N2CCN(c3cc(OCCOCCOC)ncn3)CC2)cc1
InChIInChI=1S/C34H39FN6O4/c1-3-25-7-9-26(10-8-25)33-29(38-34(39-33)27-11-13-28(35)14-12-27)5-4-6-32(42)41-17-15-40(16-18-41)30-23-31(37-24-36-30)45-22-21-44-20-19-43-2/h3,7-14,23-24H,1,4-6,15-22H2,2H3,(H,38,39)
InChIKeyUPWDTURUAFYQIO-UHFFFAOYSA-N
MW614.72 g/mol
LogP5.03
Rot. Bonds15

About 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 123418703) has the molecular formula C34H39FN6O4 and a molecular weight of 614.72 g/mol. Its IUPAC name is 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID123418703
Molecular FormulaC34H39FN6O4
Molecular Weight614.72 g/mol
Exact Mass614.30
IUPAC Name4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC=Cc1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2CCCC(=O)N2CCN(c3cc(OCCOCCOC)ncn3)CC2)cc1
InChIInChI=1S/C34H39FN6O4/c1-3-25-7-9-26(10-8-25)33-29(38-34(39-33)27-11-13-28(35)14-12-27)5-4-6-32(42)41-17-15-40(16-18-41)30-23-31(37-24-36-30)45-22-21-44-20-19-43-2/h3,7-14,23-24H,1,4-6,15-22H2,2H3,(H,38,39)
InChIKeyUPWDTURUAFYQIO-UHFFFAOYSA-N
XLogP5.03
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 123607365
1-[4-[6-(2-methoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 30773954
4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 56654151
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one
CID 153276529
4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 123184996
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405099
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 123418703) is 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C=Cc1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2CCCC(=O)N2CCN(c3cc(OCCOCCOC)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is UPWDTURUAFYQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O4/c1-3-25-7-9-26(10-8-25)33-29(38-34(39-33)27-11-13-28(35)14-12-27)5-4-6-32(42)41-17-15-40(16-18-41)30-23-31(37-24-36-30)45-22-21-44-20-19-43-2/h3,7-14,23-24H,1,4-6,15-22H2,2H3,(H,38,39).
What are the key properties of 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 614.72 g/mol, XLogP of 5.03, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethenylphenyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-[6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 123418703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).