2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide

C12H22F3N3O2 — CID 111427959

IUPAC2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide
SMILESCN(CCCNC(=O)N1CCCC1CO)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-17(9-12(13,14)15)6-3-5-16-11(20)18-7-2-4-10(18)8-19/h10,19H,2-9H2,1H3,(H,16,20)
InChIKeyMMACYZPDGLOUKQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.04
Rot. Bonds6

About 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide (PubChem CID 111427959) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide
PubChem CID111427959
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide
SMILESCN(CCCNC(=O)N1CCCC1CO)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-17(9-12(13,14)15)6-3-5-16-11(20)18-7-2-4-10(18)8-19/h10,19H,2-9H2,1H3,(H,16,20)
InChIKeyMMACYZPDGLOUKQ-UHFFFAOYSA-N
XLogP1.04
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide (CID 111427959) is 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide is CN(CCCNC(=O)N1CCCC1CO)CC(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide?
The InChIKey is MMACYZPDGLOUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-17(9-12(13,14)15)6-3-5-16-11(20)18-7-2-4-10(18)8-19/h10,19H,2-9H2,1H3,(H,16,20).
What are the key properties of 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111427959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).