N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide

C21H19F3N4O3 — CID 171928284

IUPACN,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1cccc(C(=O)N(C)C)c1)C2
InChIInChI=1S/C21H19F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17(25)26-20(31)21(22,23)24/h3-9H,10-11H2,1-2H3,(H2,25,26,31)
InChIKeyIPHZONOOIDDBKX-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.55
Rot. Bonds4

About N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide

N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide (PubChem CID 171928284) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
PubChem CID171928284
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1cccc(C(=O)N(C)C)c1)C2
InChIInChI=1S/C21H19F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17(25)26-20(31)21(22,23)24/h3-9H,10-11H2,1-2H3,(H2,25,26,31)
InChIKeyIPHZONOOIDDBKX-UHFFFAOYSA-N
XLogP2.55
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.55
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,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide (CID 171928284) is N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1cccc(C(=O)N(C)C)c1)C2.
What is the InChIKey of N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide?
The InChIKey is IPHZONOOIDDBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17(25)26-20(31)21(22,23)24/h3-9H,10-11H2,1-2H3,(H2,25,26,31).
What are the key properties of N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide?
N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide has a molecular weight of 432.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide is sourced from PubChem (CID 171928284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).