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

C12H16F3N3O2S — CID 107304420

IUPAC4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nc(C(F)(F)F)ns2)(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-7-2-4-11(5-3-7,9(19)20)6-16-10-17-8(18-21-10)12(13,14)15/h7H,2-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyKCVORDBCYJVDEM-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.25
Rot. Bonds4

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

4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107304420) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107304420
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nc(C(F)(F)F)ns2)(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-7-2-4-11(5-3-7,9(19)20)6-16-10-17-8(18-21-10)12(13,14)15/h7H,2-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyKCVORDBCYJVDEM-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 107304303
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
CID 107304328
4-Ethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304351
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
CID 107304352
5-Methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid
CID 107304353
2-[1-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
CID 107304361
2-[1-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
CID 107304367
4,4-Dimethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304369
2-Methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304370
5-Methyl-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]hexanoic acid
CID 107304372
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107304374
4-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107304391

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 107304420) is 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNc2nc(C(F)(F)F)ns2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KCVORDBCYJVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7-2-4-11(5-3-7,9(19)20)6-16-10-17-8(18-21-10)12(13,14)15/h7H,2-6H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107304420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).