2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile

C33H28F3N5O — CID 11706805

IUPAC2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1
InChIInChI=1S/C33H28F3N5O/c1-32(38,19-22-10-4-2-5-11-22)31-41-40-30(42-31)27-17-23(16-26(18-27)28-15-9-8-14-25(28)20-37)21-39-29(33(34,35)36)24-12-6-3-7-13-24/h2-18,29,39H,19,21,38H2,1H3/t29?,32-/m1/s1
InChIKeyKKNHNULJQBIPPB-CUPMVOCTSA-N
MW567.62 g/mol
LogP7.09
Rot. Bonds9

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile (PubChem CID 11706805) has the molecular formula C33H28F3N5O and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile
PubChem CID11706805
Molecular FormulaC33H28F3N5O
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1
InChIInChI=1S/C33H28F3N5O/c1-32(38,19-22-10-4-2-5-11-22)31-41-40-30(42-31)27-17-23(16-26(18-27)28-15-9-8-14-25(28)20-37)21-39-29(33(34,35)36)24-12-6-3-7-13-24/h2-18,29,39H,19,21,38H2,1H3/t29?,32-/m1/s1
InChIKeyKKNHNULJQBIPPB-CUPMVOCTSA-N
XLogP7.09
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

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2'-Methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(3-trifluoromethylbenzyl)-1,1'-biphenyl-4-carboxamide
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4'-[5-(aminomethyl)-1,3,4oxadiazol-2-yl]-N-cyclopropyl-5-fluoro-6-methyl-1,1'-biphenyl-3-carboxamide
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3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 11497601
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-cyanocyclopentyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 11497873
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 11527126
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
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3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-cyanocyclopentyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 11713568
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide
CID 58990061
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
CID 58990076

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile (CID 11706805) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.
What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile?
The InChIKey is KKNHNULJQBIPPB-CUPMVOCTSA-N. The full InChI is InChI=1S/C33H28F3N5O/c1-32(38,19-22-10-4-2-5-11-22)31-41-40-30(42-31)27-17-23(16-26(18-27)28-15-9-8-14-25(28)20-37)21-39-29(33(34,35)36)24-12-6-3-7-13-24/h2-18,29,39H,19,21,38H2,1H3/t29?,32-/m1/s1.
What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile?
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile has a molecular weight of 567.62 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11706805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).