N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H17F3N2O3 — CID 16561221

IUPACN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1=COCCO1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(9-11)20-15(22)14-10-23-7-8-24-14/h3-4,9-10H,1-2,5-8H2,(H,20,22)
InChIKeyRGUAYCJKLBFEBI-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.13
Rot. Bonds3

About N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 16561221) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID16561221
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC NameN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1=COCCO1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(9-11)20-15(22)14-10-23-7-8-24-14/h3-4,9-10H,1-2,5-8H2,(H,20,22)
InChIKeyRGUAYCJKLBFEBI-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide 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 N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 16561221) is N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1=COCCO1.
What is the InChIKey of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is RGUAYCJKLBFEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(9-11)20-15(22)14-10-23-7-8-24-14/h3-4,9-10H,1-2,5-8H2,(H,20,22).
What are the key properties of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 16561221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).