2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H13F3N2O4 — CID 120697842

IUPAC2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCOc1ncccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-3-18-11(9)22-5-4-17-10(19)7-6-8(7)12(20)21/h1-3,7-8H,4-6H2,(H,17,19)(H,20,21)
InChIKeyBICLKQFOICDOFD-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.32
Rot. Bonds6

About 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid

2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120697842) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120697842
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCOc1ncccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-3-18-11(9)22-5-4-17-10(19)7-6-8(7)12(20)21/h1-3,7-8H,4-6H2,(H,17,19)(H,20,21)
InChIKeyBICLKQFOICDOFD-UHFFFAOYSA-N
XLogP1.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
(2S,4S)-2-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120639700
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 124887194
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
CID 122032156
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007390
2-[2-[2-(trifluoromethyl)phenyl]ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975402
trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150665
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841
trans-(1S,2S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96999756

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 120697842) is 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCCOc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BICLKQFOICDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)9-2-1-3-18-11(9)22-5-4-17-10(19)7-6-8(7)12(20)21/h1-3,7-8H,4-6H2,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120697842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).