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

C11H14F3N3O2S — CID 107304435

IUPAC1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c1-10(8(18)19)5-3-2-4-6(10)15-9-16-7(17-20-9)11(12,13)14/h6H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyYDNGKPXIKIQGCA-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.00
Rot. Bonds3

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

1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 107304435) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID107304435
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c1-10(8(18)19)5-3-2-4-6(10)15-9-16-7(17-20-9)11(12,13)14/h6H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyYDNGKPXIKIQGCA-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 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid (CID 107304435) is 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YDNGKPXIKIQGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-10(8(18)19)5-3-2-4-6(10)15-9-16-7(17-20-9)11(12,13)14/h6H,2-5H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-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 1-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107304435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).