2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde

C31H31F4N5O3S — CID 159317785

IUPAC2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCCCN3CCNCC3)c2C1=O.O=CC(F)(F)F
InChIInChI=1S/C29H30FN5O2S.C2HF3O/c1-20-9-10-23(30)18-24(20)26(27(36)33-29-32-13-17-38-29)35-19-22-8-5-7-21(25(22)28(35)37)6-3-2-4-14-34-15-11-31-12-16-34;3-2(4,5)1-6/h5,7-10,13,17-18,26,31H,2,4,11-12,14-16,19H2,1H3,(H,32,33,36);1H
InChIKeyLDJBDASFAVWRHA-UHFFFAOYSA-N
MW629.68 g/mol
LogP4.71
Rot. Bonds7

About 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde

2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159317785) has the molecular formula C31H31F4N5O3S and a molecular weight of 629.68 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID159317785
Molecular FormulaC31H31F4N5O3S
Molecular Weight629.68 g/mol
Exact Mass629.21
IUPAC Name2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCCCN3CCNCC3)c2C1=O.O=CC(F)(F)F
InChIInChI=1S/C29H30FN5O2S.C2HF3O/c1-20-9-10-23(30)18-24(20)26(27(36)33-29-32-13-17-38-29)35-19-22-8-5-7-21(25(22)28(35)37)6-3-2-4-14-34-15-11-31-12-16-34;3-2(4,5)1-6/h5,7-10,13,17-18,26,31H,2,4,11-12,14-16,19H2,1H3,(H,32,33,36);1H
InChIKeyLDJBDASFAVWRHA-UHFFFAOYSA-N
XLogP4.71
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde (CID 159317785) is 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde is Cc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCCCN3CCNCC3)c2C1=O.O=CC(F)(F)F.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is LDJBDASFAVWRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2S.C2HF3O/c1-20-9-10-23(30)18-24(20)26(27(36)33-29-32-13-17-38-29)35-19-22-8-5-7-21(25(22)28(35)37)6-3-2-4-14-34-15-11-31-12-16-34;3-2(4,5)1-6/h5,7-10,13,17-18,26,31H,2,4,11-12,14-16,19H2,1H3,(H,32,33,36);1H.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde?
2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 629.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-2-[3-oxo-4-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159317785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).