N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide

C21H23F3N4O4 — CID 145235394

IUPACN-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)C1COC1)C2
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)20(31)27-17(25)11-5-6-12-8-28(19(30)14(12)7-11)16-4-2-1-3-15(16)26-18(29)13-9-32-10-13/h5-7,13,15-16H,1-4,8-10H2,(H,26,29)(H2,25,27,31)
InChIKeyARKGBTOAOAEIKZ-UHFFFAOYSA-N
MW452.43 g/mol
LogP1.72
Rot. Bonds4

About N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide

N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide (PubChem CID 145235394) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide
PubChem CID145235394
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC NameN-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)C1COC1)C2
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)20(31)27-17(25)11-5-6-12-8-28(19(30)14(12)7-11)16-4-2-1-3-15(16)26-18(29)13-9-32-10-13/h5-7,13,15-16H,1-4,8-10H2,(H,26,29)(H2,25,27,31)
InChIKeyARKGBTOAOAEIKZ-UHFFFAOYSA-N
XLogP1.72
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide?
The IUPAC name of N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide (CID 145235394) is N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide.
What is the SMILES notation for N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide?
The canonical SMILES for N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)C1COC1)C2.
What is the InChIKey of N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide?
The InChIKey is ARKGBTOAOAEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)20(31)27-17(25)11-5-6-12-8-28(19(30)14(12)7-11)16-4-2-1-3-15(16)26-18(29)13-9-32-10-13/h5-7,13,15-16H,1-4,8-10H2,(H,26,29)(H2,25,27,31).
What are the key properties of N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide?
N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide is sourced from PubChem (CID 145235394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).