2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid

C26H32F3N3O3S — CID 71083377

About 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid

2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 71083377) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid
• PubChem CID: 71083377
• Molecular Formula: C26H32F3N3O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid
• SMILES: CCCC[C@@H]1CN(CC2C=C(CC(=O)O)C=C(C)C2)CCN1c1nc2ccc(OC(F)(F)F)cc2s1
• InChI: InChI=1S/C26H32F3N3O3S/c1-3-4-5-20-16-31(15-19-11-17(2)10-18(12-19)13-24(33)34)8-9-32(20)25-30-22-7-6-21(14-23(22)36-25)35-26(27,28)29/h6-7,10,12,14,19-20H,3-5,8-9,11,13,15-16H2,1-2H3,(H,33,34)/t19?,20-/m1/s1
• InChIKey: MLGVDOWWMKLPDY-GFOWMXPYSA-N
• XLogP: 6.24
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid (CID 71083377) is 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid is CCCC[C@@H]1CN(CC2C=C(CC(=O)O)C=C(C)C2)CCN1c1nc2ccc(OC(F)(F)F)cc2s1.

What is the InChIKey of 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid?

The InChIKey is MLGVDOWWMKLPDY-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H32F3N3O3S/c1-3-4-5-20-16-31(15-19-11-17(2)10-18(12-19)13-24(33)34)8-9-32(20)25-30-22-7-6-21(14-23(22)36-25)35-26(27,28)29/h6-7,10,12,14,19-20H,3-5,8-9,11,13,15-16H2,1-2H3,(H,33,34)/t19?,20-/m1/s1.

What are the key properties of 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid?

2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 523.62 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 71083377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).