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

C14H18F3N3O3 — CID 120546006

IUPAC2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cn2ccc(C(F)(F)F)n2)CCCCC1C(=O)O
InChIInChI=1S/C14H18F3N3O3/c1-13(6-3-2-4-9(13)12(22)23)18-11(21)8-20-7-5-10(19-20)14(15,16)17/h5,7,9H,2-4,6,8H2,1H3,(H,18,21)(H,22,23)
InChIKeyKWFQBOARDFSBEZ-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.05
Rot. Bonds4

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

2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120546006) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120546006
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cn2ccc(C(F)(F)F)n2)CCCCC1C(=O)O
InChIInChI=1S/C14H18F3N3O3/c1-13(6-3-2-4-9(13)12(22)23)18-11(21)8-20-7-5-10(19-20)14(15,16)17/h5,7,9H,2-4,6,8H2,1H3,(H,18,21)(H,22,23)
InChIKeyKWFQBOARDFSBEZ-UHFFFAOYSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 120546006) is 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)Cn2ccc(C(F)(F)F)n2)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KWFQBOARDFSBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-13(6-3-2-4-9(13)12(22)23)18-11(21)8-20-7-5-10(19-20)14(15,16)17/h5,7,9H,2-4,6,8H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).