1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

C17H18F3NO4 — CID 119167308

IUPAC1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H18F3NO4/c1-2-8-25-14-6-5-12(17(18,19)20)9-13(14)15(22)21-7-3-4-11(10-21)16(23)24/h2,5-6,9,11H,1,3-4,7-8,10H2,(H,23,24)
InChIKeyXSIMDRONQAHASA-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 119167308) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID119167308
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H18F3NO4/c1-2-8-25-14-6-5-12(17(18,19)20)9-13(14)15(22)21-7-3-4-11(10-21)16(23)24/h2,5-6,9,11H,1,3-4,7-8,10H2,(H,23,24)
InChIKeyXSIMDRONQAHASA-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone
CID 119396320
propan-2-yl 2-[(3R)-1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidin-3-yl]acetate
CID 99784556
6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174664
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120996706
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047

Frequently Asked Questions

What is the IUPAC name of 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid (CID 119167308) is 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is XSIMDRONQAHASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-2-8-25-14-6-5-12(17(18,19)20)9-13(14)15(22)21-7-3-4-11(10-21)16(23)24/h2,5-6,9,11H,1,3-4,7-8,10H2,(H,23,24).
What are the key properties of 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).