2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide

C19H19F3N2O — CID 87641003

IUPAC2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide
SMILESCc1cccc(NC(=O)c2c(F)c(C)c(N3CCCC3)c(F)c2F)c1
InChIInChI=1S/C19H19F3N2O/c1-11-6-5-7-13(10-11)23-19(25)14-15(20)12(2)18(17(22)16(14)21)24-8-3-4-9-24/h5-7,10H,3-4,8-9H2,1-2H3,(H,23,25)
InChIKeyBEIRWUWJXQLOHL-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.57
Rot. Bonds3

About 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide

2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 87641003) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide
PubChem CID87641003
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide
SMILESCc1cccc(NC(=O)c2c(F)c(C)c(N3CCCC3)c(F)c2F)c1
InChIInChI=1S/C19H19F3N2O/c1-11-6-5-7-13(10-11)23-19(25)14-15(20)12(2)18(17(22)16(14)21)24-8-3-4-9-24/h5-7,10H,3-4,8-9H2,1-2H3,(H,23,25)
InChIKeyBEIRWUWJXQLOHL-UHFFFAOYSA-N
XLogP4.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide (CID 87641003) is 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide is Cc1cccc(NC(=O)c2c(F)c(C)c(N3CCCC3)c(F)c2F)c1.
What is the InChIKey of 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BEIRWUWJXQLOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c1-11-6-5-7-13(10-11)23-19(25)14-15(20)12(2)18(17(22)16(14)21)24-8-3-4-9-24/h5-7,10H,3-4,8-9H2,1-2H3,(H,23,25).
What are the key properties of 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide?
2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 348.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 87641003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).