N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide

C23H31F3N4O3 — CID 162598196

IUPACN-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1NCCCCCCO)C2
InChIInChI=1S/C23H31F3N4O3/c24-23(25,26)22(33)29-20(27)15-9-10-16-14-30(21(32)17(16)13-15)19-8-4-3-7-18(19)28-11-5-1-2-6-12-31/h9-10,13,18-19,28,31H,1-8,11-12,14H2,(H2,27,29,33)/t18-,19-/m1/s1
InChIKeyVJQPAAQGVRKIRD-RTBURBONSA-N
MW468.52 g/mol
LogP2.89
Rot. Bonds9

About N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide

N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide (PubChem CID 162598196) has the molecular formula C23H31F3N4O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
PubChem CID162598196
Molecular FormulaC23H31F3N4O3
Molecular Weight468.52 g/mol
Exact Mass468.23
IUPAC NameN-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1NCCCCCCO)C2
InChIInChI=1S/C23H31F3N4O3/c24-23(25,26)22(33)29-20(27)15-9-10-16-14-30(21(32)17(16)13-15)19-8-4-3-7-18(19)28-11-5-1-2-6-12-31/h9-10,13,18-19,28,31H,1-8,11-12,14H2,(H2,27,29,33)/t18-,19-/m1/s1
InChIKeyVJQPAAQGVRKIRD-RTBURBONSA-N
XLogP2.89
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide (CID 162598196) is N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide is N/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1NCCCCCCO)C2.
What is the InChIKey of N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
The InChIKey is VJQPAAQGVRKIRD-RTBURBONSA-N. The full InChI is InChI=1S/C23H31F3N4O3/c24-23(25,26)22(33)29-20(27)15-9-10-16-14-30(21(32)17(16)13-15)19-8-4-3-7-18(19)28-11-5-1-2-6-12-31/h9-10,13,18-19,28,31H,1-8,11-12,14H2,(H2,27,29,33)/t18-,19-/m1/s1.
What are the key properties of N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide?
N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide has a molecular weight of 468.52 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-[(1R,2R)-2-(6-hydroxyhexylamino)cyclohexyl]-3-oxo-1H-isoindol-5-yl]methylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162598196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).