3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

C27H38F3N5O4S — CID 135153574

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

3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 135153574) has the molecular formula C27H38F3N5O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
• PubChem CID: 135153574
• Molecular Formula: C27H38F3N5O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.26
• IUPAC Name: 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)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)C)CC1
• InChI: InChI=1S/C27H38F3N5O4S/c1-16(2)15-35(19-9-11-34(12-10-19)25(38)39-26(4,5)6)21-8-7-18(17(3)13-22(36)37)14-20(21)31-24-32-23(33-40-24)27(28,29)30/h7-8,14,16-17,19H,9-13,15H2,1-6H3,(H,36,37)(H,31,32,33)
• InChIKey: ZDWOLVIJCPDKEK-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 135153574) is 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

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

The canonical SMILES for 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)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)C)CC1.

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

The InChIKey is ZDWOLVIJCPDKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O4S/c1-16(2)15-35(19-9-11-34(12-10-19)25(38)39-26(4,5)6)21-8-7-18(17(3)13-22(36)37)14-20(21)31-24-32-23(33-40-24)27(28,29)30/h7-8,14,16-17,19H,9-13,15H2,1-6H3,(H,36,37)(H,31,32,33).

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

3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 585.69 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).