N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

C20H17F3N4O4 — CID 119037443

IUPACN-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1C(=O)CC(NC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C20H17F3N4O4/c1-27-16(28)10-15(18(27)30)26-19(31)25-14-8-7-12(9-13(14)20(21,22)23)24-17(29)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,24,29)(H2,25,26,31)
InChIKeyWHFPWMYWFXUOHU-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.84
Rot. Bonds4

About N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 119037443) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID119037443
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1C(=O)CC(NC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C20H17F3N4O4/c1-27-16(28)10-15(18(27)30)26-19(31)25-14-8-7-12(9-13(14)20(21,22)23)24-17(29)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,24,29)(H2,25,26,31)
InChIKeyWHFPWMYWFXUOHU-UHFFFAOYSA-N
XLogP2.84
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (CID 119037443) is N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is CN1C(=O)CC(NC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)C1=O.
What is the InChIKey of N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WHFPWMYWFXUOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-27-16(28)10-15(18(27)30)26-19(31)25-14-8-7-12(9-13(14)20(21,22)23)24-17(29)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,24,29)(H2,25,26,31).
What are the key properties of N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 434.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 119037443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).