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

C14H18F3N3O3 — CID 120540030

IUPAC1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cn1ccc(C(F)(F)F)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H18F3N3O3/c1-19(13(12(22)23)6-3-2-4-7-13)11(21)9-20-8-5-10(18-20)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,22,23)
InChIKeyQEPDJNJBXDUQFL-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.15
Rot. Bonds4

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

1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120540030) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120540030
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cn1ccc(C(F)(F)F)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H18F3N3O3/c1-19(13(12(22)23)6-3-2-4-7-13)11(21)9-20-8-5-10(18-20)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,22,23)
InChIKeyQEPDJNJBXDUQFL-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 120540030) is 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is CN(C(=O)Cn1ccc(C(F)(F)F)n1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QEPDJNJBXDUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-19(13(12(22)23)6-3-2-4-7-13)11(21)9-20-8-5-10(18-20)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,22,23).
What are the key properties of 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).