4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H19F3N2O4 — CID 120697837

IUPAC4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCOc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-2-1-7-21-14(12)25-9-8-20-13(22)10-3-5-11(6-4-10)15(23)24/h1-2,7,10-11H,3-6,8-9H2,(H,20,22)(H,23,24)
InChIKeyPHGXRYHYEQJHCQ-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.49
Rot. Bonds6

About 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120697837) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120697837
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCOc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-2-1-7-21-14(12)25-9-8-20-13(22)10-3-5-11(6-4-10)15(23)24/h1-2,7,10-11H,3-6,8-9H2,(H,20,22)(H,23,24)
InChIKeyPHGXRYHYEQJHCQ-UHFFFAOYSA-N
XLogP2.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.49
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

2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
(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
4-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784717
4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 90227562
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]piperidine-3-carboxamide
CID 119900670
1-[4-(trifluoromethyl)benzoyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]piperidine-4-carboxamide
CID 55934156
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120697837) is 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCOc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PHGXRYHYEQJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c17-16(18,19)12-2-1-7-21-14(12)25-9-8-20-13(22)10-3-5-11(6-4-10)15(23)24/h1-2,7,10-11H,3-6,8-9H2,(H,20,22)(H,23,24).
What are the key properties of 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120697837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).