1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

C17H18ClF3N3O3+ — CID 5065824

IUPAC1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C17H17ClF3N3O3/c18-12-2-1-10(7-11(12)17(19,20)21)24-14(25)8-13(16(24)27)23-5-3-9(4-6-23)15(22)26/h1-2,7,9,13H,3-6,8H2,(H2,22,26)/p+1
InChIKeyWWOQJYBDFRQEGK-UHFFFAOYSA-O
MW404.80 g/mol
LogP0.77
Rot. Bonds3

About 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 5065824) has the molecular formula C17H18ClF3N3O3+ and a molecular weight of 404.80 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID5065824
Molecular FormulaC17H18ClF3N3O3+
Molecular Weight404.80 g/mol
Exact Mass404.10
IUPAC Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C17H17ClF3N3O3/c18-12-2-1-10(7-11(12)17(19,20)21)24-14(25)8-13(16(24)27)23-5-3-9(4-6-23)15(22)26/h1-2,7,9,13H,3-6,8H2,(H2,22,26)/p+1
InChIKeyWWOQJYBDFRQEGK-UHFFFAOYSA-O
XLogP0.77
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 5065824) is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is WWOQJYBDFRQEGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClF3N3O3/c18-12-2-1-10(7-11(12)17(19,20)21)24-14(25)8-13(16(24)27)23-5-3-9(4-6-23)15(22)26/h1-2,7,9,13H,3-6,8H2,(H2,22,26)/p+1.
What are the key properties of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 404.80 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 5065824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).