4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid

C11H14F3N3O2S — CID 114449330

IUPAC4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2nnc(C(F)(F)F)s2)(C(=O)O)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-6-2-4-10(5-3-6,8(18)19)15-9-17-16-7(20-9)11(12,13)14/h6H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyGUWLVMLSLFGYJK-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.00
Rot. Bonds3

About 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 114449330) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID114449330
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2nnc(C(F)(F)F)s2)(C(=O)O)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-6-2-4-10(5-3-6,8(18)19)15-9-17-16-7(20-9)11(12,13)14/h6H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyGUWLVMLSLFGYJK-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid (CID 114449330) is 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid is CC1CCC(Nc2nnc(C(F)(F)F)s2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GUWLVMLSLFGYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6-2-4-10(5-3-6,8(18)19)15-9-17-16-7(20-9)11(12,13)14/h6H,2-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114449330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).