methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate

C22H31F3N4O3S — CID 135171973

About methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate

methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate (PubChem CID 135171973) has the molecular formula C22H31F3N4O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
• PubChem CID: 135171973
• Molecular Formula: C22H31F3N4O3S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.21
• IUPAC Name: methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
• SMILES: COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C[C@@H](C)OC)c(Nc2nc(C(F)(F)F)ns2)c1
• InChI: InChI=1S/C22H31F3N4O3S/c1-13(2)11-29(12-15(4)31-5)18-8-7-16(14(3)9-19(30)32-6)10-17(18)26-21-27-20(28-33-21)22(23,24)25/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,26,27,28)/t14-,15-/m1/s1
• InChIKey: YZIHYDIQKWYVKR-HUUCEWRRSA-N
• XLogP: 5.46
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?

The IUPAC name of methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate (CID 135171973) is methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate.

What is the SMILES notation for methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?

The canonical SMILES for methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C[C@@H](C)OC)c(Nc2nc(C(F)(F)F)ns2)c1.

What is the InChIKey of methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?

The InChIKey is YZIHYDIQKWYVKR-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H31F3N4O3S/c1-13(2)11-29(12-15(4)31-5)18-8-7-16(14(3)9-19(30)32-6)10-17(18)26-21-27-20(28-33-21)22(23,24)25/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,26,27,28)/t14-,15-/m1/s1.

What are the key properties of methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?

methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate has a molecular weight of 488.58 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate is sourced from PubChem (CID 135171973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).