[(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H29F3N2O4S — CID 12052543

About [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12052543) has the molecular formula C32H29F3N2O4S and a molecular weight of 594.66 g/mol. Its IUPAC name is [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 12052543
• Molecular Formula: C32H29F3N2O4S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.18
• IUPAC Name: [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@@H](C#N)CCCc1ccc(OCc2nc(-c3ccccc3)sc2C)cc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C32H29F3N2O4S/c1-22-28(37-29(42-22)24-11-5-3-6-12-24)21-40-26-18-16-23(17-19-26)10-9-15-27(20-36)41-30(38)31(39-2,32(33,34)35)25-13-7-4-8-14-25/h3-8,11-14,16-19,27H,9-10,15,21H2,1-2H3/t27-,31-/m1/s1
• InChIKey: AYNWJVBLTKHLKI-DLFZDVPBSA-N
• XLogP: 7.56
• TPSA: 81.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12052543) is [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](C#N)CCCc1ccc(OCc2nc(-c3ccccc3)sc2C)cc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is AYNWJVBLTKHLKI-DLFZDVPBSA-N. The full InChI is InChI=1S/C32H29F3N2O4S/c1-22-28(37-29(42-22)24-11-5-3-6-12-24)21-40-26-18-16-23(17-19-26)10-9-15-27(20-36)41-30(38)31(39-2,32(33,34)35)25-13-7-4-8-14-25/h3-8,11-14,16-19,27H,9-10,15,21H2,1-2H3/t27-,31-/m1/s1.

What are the key properties of [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 594.66 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyano-4-[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12052543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).