1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid

C15H17ClF3N3O4 — CID 122003524

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C15H17ClF3N3O4/c16-11-6-10(15(17,18)19)7-21-12(11)26-5-3-20-14(25)22-4-1-2-9(8-22)13(23)24/h6-7,9H,1-5,8H2,(H,20,25)(H,23,24)
InChIKeyAEMMIBMCCSLRAS-UHFFFAOYSA-N
MW395.77 g/mol
LogP2.64
Rot. Bonds5

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122003524) has the molecular formula C15H17ClF3N3O4 and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122003524
Molecular FormulaC15H17ClF3N3O4
Molecular Weight395.77 g/mol
Exact Mass395.09
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C15H17ClF3N3O4/c16-11-6-10(15(17,18)19)7-21-12(11)26-5-3-20-14(25)22-4-1-2-9(8-22)13(23)24/h6-7,9H,1-5,8H2,(H,20,25)(H,23,24)
InChIKeyAEMMIBMCCSLRAS-UHFFFAOYSA-N
XLogP2.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]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

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138302
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122016449
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119893759
1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122010646
1-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122006872
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122003524) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is AEMMIBMCCSLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O4/c16-11-6-10(15(17,18)19)7-21-12(11)26-5-3-20-14(25)22-4-1-2-9(8-22)13(23)24/h6-7,9H,1-5,8H2,(H,20,25)(H,23,24).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 395.77 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122003524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).