N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide

C17H19F3N4O2 — CID 162598169

IUPACN-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCCCC1N)C2
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)16(26)23-14(22)9-5-6-10-8-24(15(25)11(10)7-9)13-4-2-1-3-12(13)21/h5-7,12-13H,1-4,8,21H2,(H2,22,23,26)/t12?,13-/m0/s1
InChIKeySGLOEFDBHBNZBI-ABLWVSNPSA-N
MW368.36 g/mol
LogP1.92
Rot. Bonds2

About N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide

N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide (PubChem CID 162598169) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide
PubChem CID162598169
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC NameN-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCCCC1N)C2
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)16(26)23-14(22)9-5-6-10-8-24(15(25)11(10)7-9)13-4-2-1-3-12(13)21/h5-7,12-13H,1-4,8,21H2,(H2,22,23,26)/t12?,13-/m0/s1
InChIKeySGLOEFDBHBNZBI-ABLWVSNPSA-N
XLogP1.92
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide (CID 162598169) is N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCCCC1N)C2.
What is the InChIKey of N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide?
The InChIKey is SGLOEFDBHBNZBI-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)16(26)23-14(22)9-5-6-10-8-24(15(25)11(10)7-9)13-4-2-1-3-12(13)21/h5-7,12-13H,1-4,8,21H2,(H2,22,23,26)/t12?,13-/m0/s1.
What are the key properties of N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide?
N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide has a molecular weight of 368.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162598169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).