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3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid

C23H25F3N2O4 — CID 123263927

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(c1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nc1)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H25F3N2O4/c1-14(16-5-3-6-17(12-16)22(30)31)18-8-9-20(27-13-18)28-21(29)11-15-4-2-7-19(10-15)32-23(24,25)26/h2,4,7-10,13-14,16-17H,3,5-6,11-12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCGWJPEGDJNGWCJ-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.16
Rot. Bonds7

About 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid

3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 123263927) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID123263927
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(c1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nc1)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H25F3N2O4/c1-14(16-5-3-6-17(12-16)22(30)31)18-8-9-20(27-13-18)28-21(29)11-15-4-2-7-19(10-15)32-23(24,25)26/h2,4,7-10,13-14,16-17H,3,5-6,11-12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCGWJPEGDJNGWCJ-UHFFFAOYSA-N
XLogP5.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid (CID 123263927) is 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid is CC(c1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nc1)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is CGWJPEGDJNGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(16-5-3-6-17(12-16)22(30)31)18-8-9-20(27-13-18)28-21(29)11-15-4-2-7-19(10-15)32-23(24,25)26/h2,4,7-10,13-14,16-17H,3,5-6,11-12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123263927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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