4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide

C17H23F3N3O+ — CID 68731568

IUPAC4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide
SMILESCC1CCC[N+]1(c1ccc(C(N)=O)c(C(F)(F)F)c1)C1CCNC1
InChIInChI=1S/C17H22F3N3O/c1-11-3-2-8-23(11,13-6-7-22-10-13)12-4-5-14(16(21)24)15(9-12)17(18,19)20/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H-,21,24)/p+1
InChIKeyCIQOVEBJKLOQTJ-UHFFFAOYSA-O
MW342.39 g/mol
LogP2.66
Rot. Bonds3

About 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide

4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 68731568) has the molecular formula C17H23F3N3O+ and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide
PubChem CID68731568
Molecular FormulaC17H23F3N3O+
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide
SMILESCC1CCC[N+]1(c1ccc(C(N)=O)c(C(F)(F)F)c1)C1CCNC1
InChIInChI=1S/C17H22F3N3O/c1-11-3-2-8-23(11,13-6-7-22-10-13)12-4-5-14(16(21)24)15(9-12)17(18,19)20/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H-,21,24)/p+1
InChIKeyCIQOVEBJKLOQTJ-UHFFFAOYSA-O
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide (CID 68731568) is 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide is CC1CCC[N+]1(c1ccc(C(N)=O)c(C(F)(F)F)c1)C1CCNC1.
What is the InChIKey of 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is CIQOVEBJKLOQTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22F3N3O/c1-11-3-2-8-23(11,13-6-7-22-10-13)12-4-5-14(16(21)24)15(9-12)17(18,19)20/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H-,21,24)/p+1.
What are the key properties of 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide?
4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 342.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 68731568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).