3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

C26H36F3N5O4S — CID 135154843

About 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 135154843) has the molecular formula C26H36F3N5O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
• PubChem CID: 135154843
• Molecular Formula: C26H36F3N5O4S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.24
• IUPAC Name: 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
• SMILES: CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C26H36F3N5O4S/c1-15(2)14-34(19-8-10-33(11-9-19)25(37)38-16(3)4)21-7-6-18(17(5)12-22(35)36)13-20(21)30-24-31-23(32-39-24)26(27,28)29/h6-7,13,15-17,19H,8-12,14H2,1-5H3,(H,35,36)(H,30,31,32)
• InChIKey: IEELRCIVWMAYIX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 135154843) is 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

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

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

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

The InChIKey is IEELRCIVWMAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O4S/c1-15(2)14-34(19-8-10-33(11-9-19)25(37)38-16(3)4)21-7-6-18(17(5)12-22(35)36)13-20(21)30-24-31-23(32-39-24)26(27,28)29/h6-7,13,15-17,19H,8-12,14H2,1-5H3,(H,35,36)(H,30,31,32).

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

3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 571.67 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-methylpropyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135154843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).