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

C21H23F3N4O4 — CID 162598198

IUPACN-[2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]oxetane-3-carboxamide
SMILESN/C(=N\C(=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
LogP1.51
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 162598198) 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 CID162598198
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
SMILESN/C(=N\C(=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
XLogP1.51
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
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-[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 162598198) 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 N/C(=N\C(=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 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 162598198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).