2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

C26H30F3N5O2S — CID 135172138

About 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135172138) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• PubChem CID: 135172138
• Molecular Formula: C26H30F3N5O2S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• SMILES: CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C)CC1
• InChI: InChI=1S/C26H30F3N5O2S/c1-16(2)15-34(18-10-12-33(3)13-11-18)22-9-8-17(19-6-4-5-7-20(19)23(35)36)14-21(22)30-25-31-24(32-37-25)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,35,36)(H,30,31,32)
• InChIKey: XWPLWNPNSLZHCH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135172138) is 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C)CC1.

What is the InChIKey of 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The InChIKey is XWPLWNPNSLZHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-16(2)15-34(18-10-12-33(3)13-11-18)22-9-8-17(19-6-4-5-7-20(19)23(35)36)14-21(22)30-25-31-24(32-37-25)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,35,36)(H,30,31,32).

What are the key properties of 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 533.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).