3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide

C29H30F3N5O4S — CID 11512752

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide (PubChem CID 11512752) has the molecular formula C29H30F3N5O4S and a molecular weight of 601.65 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
• PubChem CID: 11512752
• Molecular Formula: C29H30F3N5O4S
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.20
• IUPAC Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
• SMILES: CCN(c1cc(C(=O)NC(c2ccccc2)C(F)(F)F)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H30F3N5O4S/c1-4-37(42(3,39)40)23-16-21(25(38)34-24(29(30,31)32)20-13-9-6-10-14-20)15-22(17-23)26-35-36-27(41-26)28(2,33)18-19-11-7-5-8-12-19/h5-17,24H,4,18,33H2,1-3H3,(H,34,38)/t24?,28-/m1/s1
• InChIKey: GZVRNPAJTRFWNU-ITCMONMYSA-N
• XLogP: 4.97
• TPSA: 131.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide?

The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide (CID 11512752) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide.

What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide?

The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide is CCN(c1cc(C(=O)NC(c2ccccc2)C(F)(F)F)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O.

What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide?

The InChIKey is GZVRNPAJTRFWNU-ITCMONMYSA-N. The full InChI is InChI=1S/C29H30F3N5O4S/c1-4-37(42(3,39)40)23-16-21(25(38)34-24(29(30,31)32)20-13-9-6-10-14-20)15-22(17-23)26-35-36-27(41-26)28(2,33)18-19-11-7-5-8-12-19/h5-17,24H,4,18,33H2,1-3H3,(H,34,38)/t24?,28-/m1/s1.

What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide?

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide has a molecular weight of 601.65 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[ethyl(methylsulfonyl)amino]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide is sourced from PubChem (CID 11512752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).