4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C13H16F3N3O3 — CID 119229766

IUPAC4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)10-5-6-19(18-10)7-11(20)17-9-3-1-8(2-4-9)12(21)22/h5-6,8-9H,1-4,7H2,(H,17,20)(H,21,22)
InChIKeyGAVKOPZOYJWJOY-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.66
Rot. Bonds4

About 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229766) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229766
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)10-5-6-19(18-10)7-11(20)17-9-3-1-8(2-4-9)12(21)22/h5-6,8-9H,1-4,7H2,(H,17,20)(H,21,22)
InChIKeyGAVKOPZOYJWJOY-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 119229766) is 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GAVKOPZOYJWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)10-5-6-19(18-10)7-11(20)17-9-3-1-8(2-4-9)12(21)22/h5-6,8-9H,1-4,7H2,(H,17,20)(H,21,22).
What are the key properties of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).