2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene

C33H30F3N5O — CID 143127111

IUPAC2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
SMILESC[C@H](N)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.Cc1ccccc1
InChIInChI=1S/C26H22F3N5O.C7H8/c1-16(31)24-33-34-25(35-24)21-12-17(11-20(13-21)22-10-6-5-9-19(22)14-30)15-32-23(26(27,28)29)18-7-3-2-4-8-18;1-7-5-3-2-4-6-7/h2-13,16,23,32H,15,31H2,1H3;2-6H,1H3/t16-,23?;/m0./s1
InChIKeyVBZZFJVDVXYDOA-WFOOPUOOSA-N
MW569.63 g/mol
LogP7.68
Rot. Bonds7

About 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene

2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene (PubChem CID 143127111) has the molecular formula C33H30F3N5O and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene.

Molecular Properties

Compound Name2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
PubChem CID143127111
Molecular FormulaC33H30F3N5O
Molecular Weight569.63 g/mol
Exact Mass569.24
IUPAC Name2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
SMILESC[C@H](N)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.Cc1ccccc1
InChIInChI=1S/C26H22F3N5O.C7H8/c1-16(31)24-33-34-25(35-24)21-12-17(11-20(13-21)22-10-6-5-9-19(22)14-30)15-32-23(26(27,28)29)18-7-3-2-4-8-18;1-7-5-3-2-4-6-7/h2-13,16,23,32H,15,31H2,1H3;2-6H,1H3/t16-,23?;/m0./s1
InChIKeyVBZZFJVDVXYDOA-WFOOPUOOSA-N
XLogP7.68
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
CID 143127140
N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene
CID 143127141
2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 143127287
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
CID 58990090
N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)phenyl]-N-methylmethanesulfonamide
CID 11720080
(1S)-1-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046774
tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
CID 154399062
3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene
CID 143127334
3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide
CID 70820007
(1R)-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046788
2,2-dimethyl-N-[(3-methylphenyl)methyl]-1-phenylpropan-1-amine
CID 43433325
2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine
CID 142342978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene?
The IUPAC name of 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene (CID 143127111) is 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene.
What is the SMILES notation for 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene?
The canonical SMILES for 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene is C[C@H](N)c1nnc(-c2cc(CNC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.Cc1ccccc1.
What is the InChIKey of 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene?
The InChIKey is VBZZFJVDVXYDOA-WFOOPUOOSA-N. The full InChI is InChI=1S/C26H22F3N5O.C7H8/c1-16(31)24-33-34-25(35-24)21-12-17(11-20(13-21)22-10-6-5-9-19(22)14-30)15-32-23(26(27,28)29)18-7-3-2-4-8-18;1-7-5-3-2-4-6-7/h2-13,16,23,32H,15,31H2,1H3;2-6H,1H3/t16-,23?;/m0./s1.
What are the key properties of 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene?
2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene has a molecular weight of 569.63 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene is sourced from PubChem (CID 143127111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).