N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C19H23F3N2O3 — CID 166421115

IUPACN-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCC(CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c1-2-17(26)24-9-5-8-16(24)18(27)23-11-13(12-25)10-14-6-3-4-7-15(14)19(20,21)22/h2-4,6-7,13,16,25H,1,5,8-12H2,(H,23,27)
InChIKeyQHJKOBCEXLRATH-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.15
Rot. Bonds7

About N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 166421115) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID166421115
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC NameN-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCC(CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c1-2-17(26)24-9-5-8-16(24)18(27)23-11-13(12-25)10-14-6-3-4-7-15(14)19(20,21)22/h2-4,6-7,13,16,25H,1,5,8-12H2,(H,23,27)
InChIKeyQHJKOBCEXLRATH-UHFFFAOYSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-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-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 166421115) is N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)NCC(CO)Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is QHJKOBCEXLRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-2-17(26)24-9-5-8-16(24)18(27)23-11-13(12-25)10-14-6-3-4-7-15(14)19(20,21)22/h2-4,6-7,13,16,25H,1,5,8-12H2,(H,23,27).
What are the key properties of N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-3-[2-(trifluoromethyl)phenyl]propyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166421115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).