2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

C15H16ClF3N4O2 — CID 69056681

IUPAC2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)C[C@H]1c2ccc(Cl)cc2C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C15H16ClF3N4O2/c16-8-2-3-9-10(6-8)13(25)23(5-1-4-15(17,18)19)11(9)7-12(24)22-14(20)21/h2-3,6,11H,1,4-5,7H2,(H4,20,21,22,24)/t11-/m0/s1
InChIKeyQJELXFOTUYLTBZ-NSHDSACASA-N
MW376.77 g/mol
LogP2.37
Rot. Bonds5

About 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (PubChem CID 69056681) has the molecular formula C15H16ClF3N4O2 and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
PubChem CID69056681
Molecular FormulaC15H16ClF3N4O2
Molecular Weight376.77 g/mol
Exact Mass376.09
IUPAC Name2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)C[C@H]1c2ccc(Cl)cc2C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C15H16ClF3N4O2/c16-8-2-3-9-10(6-8)13(25)23(5-1-4-15(17,18)19)11(9)7-12(24)22-14(20)21/h2-3,6,11H,1,4-5,7H2,(H4,20,21,22,24)/t11-/m0/s1
InChIKeyQJELXFOTUYLTBZ-NSHDSACASA-N
XLogP2.37
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (CID 69056681) is 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is NC(N)=NC(=O)C[C@H]1c2ccc(Cl)cc2C(=O)N1CCCC(F)(F)F.
What is the InChIKey of 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is QJELXFOTUYLTBZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H16ClF3N4O2/c16-8-2-3-9-10(6-8)13(25)23(5-1-4-15(17,18)19)11(9)7-12(24)22-14(20)21/h2-3,6,11H,1,4-5,7H2,(H4,20,21,22,24)/t11-/m0/s1.
What are the key properties of 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 376.77 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-chloro-3-oxo-2-(4,4,4-trifluorobutyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 69056681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).