2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

C26H34F3N3O3 — CID 162598248

IUPAC2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(CCC(C=O)C(C)(C)CC)C1)C2
InChIInChI=1S/C26H34F3N3O3/c1-4-25(2,3)19(15-33)11-8-16-6-5-7-20(12-16)32-14-18-10-9-17(13-21(18)23(32)34)22(30)31-24(35)26(27,28)29/h9-10,13,15-16,19-20H,4-8,11-12,14H2,1-3H3,(H2,30,31,35)
InChIKeyMFARKXSXFPPMPV-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.24
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (PubChem CID 162598248) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
PubChem CID162598248
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(CCC(C=O)C(C)(C)CC)C1)C2
InChIInChI=1S/C26H34F3N3O3/c1-4-25(2,3)19(15-33)11-8-16-6-5-7-20(12-16)32-14-18-10-9-17(13-21(18)23(32)34)22(30)31-24(35)26(27,28)29/h9-10,13,15-16,19-20H,4-8,11-12,14H2,1-3H3,(H2,30,31,35)
InChIKeyMFARKXSXFPPMPV-UHFFFAOYSA-N
XLogP5.24
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (CID 162598248) is 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(CCC(C=O)C(C)(C)CC)C1)C2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The InChIKey is MFARKXSXFPPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-4-25(2,3)19(15-33)11-8-16-6-5-7-20(12-16)32-14-18-10-9-17(13-21(18)23(32)34)22(30)31-24(35)26(27,28)29/h9-10,13,15-16,19-20H,4-8,11-12,14H2,1-3H3,(H2,30,31,35).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide has a molecular weight of 493.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is sourced from PubChem (CID 162598248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).