N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide

C18H19F3N2O3 — CID 175500413

IUPACN-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide
SMILESCCCCC=CC1CC(=O)N(NC(=O)c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H19F3N2O3/c1-2-3-4-5-6-13-11-15(24)23(17(13)26)22-16(25)12-7-9-14(10-8-12)18(19,20)21/h5-10,13H,2-4,11H2,1H3,(H,22,25)
InChIKeyDQBOIYYYDFFRDE-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.47
Rot. Bonds6

About N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide

N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide (PubChem CID 175500413) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide
PubChem CID175500413
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC NameN-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide
SMILESCCCCC=CC1CC(=O)N(NC(=O)c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H19F3N2O3/c1-2-3-4-5-6-13-11-15(24)23(17(13)26)22-16(25)12-7-9-14(10-8-12)18(19,20)21/h5-10,13H,2-4,11H2,1H3,(H,22,25)
InChIKeyDQBOIYYYDFFRDE-UHFFFAOYSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide (CID 175500413) is N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide is CCCCC=CC1CC(=O)N(NC(=O)c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is DQBOIYYYDFFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-2-3-4-5-6-13-11-15(24)23(17(13)26)22-16(25)12-7-9-14(10-8-12)18(19,20)21/h5-10,13H,2-4,11H2,1H3,(H,22,25).
What are the key properties of N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide?
N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 368.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hex-1-enyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 175500413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).