(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide

C29H30F3N3O5 — CID 11146106

About (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 11146106) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
• PubChem CID: 11146106
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
• SMILES: CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)N[C@H](CO)c2ccccc2)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C29H30F3N3O5/c1-35(28-34-23-9-5-6-10-25(23)40-28)15-16-38-22-13-11-20(12-14-22)17-26(39-19-29(30,31)32)27(37)33-24(18-36)21-7-3-2-4-8-21/h2-14,24,26,36H,15-19H2,1H3,(H,33,37)/t24-,26+/m1/s1
• InChIKey: BGLXNSMRNCJHKB-RSXGOPAZSA-N
• XLogP: 4.68
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide?

The IUPAC name of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide (CID 11146106) is (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide.

What is the SMILES notation for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide?

The canonical SMILES for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide is CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)N[C@H](CO)c2ccccc2)cc1)c1nc2ccccc2o1.

What is the InChIKey of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide?

The InChIKey is BGLXNSMRNCJHKB-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-35(28-34-23-9-5-6-10-25(23)40-28)15-16-38-22-13-11-20(12-14-22)17-26(39-19-29(30,31)32)27(37)33-24(18-36)21-7-3-2-4-8-21/h2-14,24,26,36H,15-19H2,1H3,(H,33,37)/t24-,26+/m1/s1.

What are the key properties of (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide?

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 557.57 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 11146106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).