2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane

C64H54Cl3F9N9O6PS — CID 158383223

IUPAC2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane
SMILESCP=S.[C-]#[N+]c1ccc(C/C(=C\C)c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C(F)(F)F)cc3)o2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H19ClF3N3O3.C21H17ClF3N3O2.C21H15ClF3N3O.CH3PS/c1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20(31)28-27-19(30)13-4-7-15(8-5-13)21(23,24)25;1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20-28-27-19(30-20)13-4-7-15(8-5-13)21(23,24)25;1-4-13(11-15-7-10-17(26-3)18(22)12(15)2)19-27-28-20(29-19)14-5-8-16(9-6-14)21(23,24)25;1-2-3/h4-9,12,16,29H,10H2,1-2H3,(H,27,30)(H,28,31);4-9,12,16,29H,10H2,1-2H3;4-10H,11H2,1-2H3;1H3/b;;13-4+;/t2*12-,16+;;/m00../s1
InChIKeyGWAXWYFTICLBMA-WFJLKRHBSA-N
MW1385.57 g/mol
LogP18.13
Rot. Bonds14

About 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane

2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane (PubChem CID 158383223) has the molecular formula C64H54Cl3F9N9O6PS and a molecular weight of 1385.57 g/mol. Its IUPAC name is 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane.

Molecular Properties

Compound Name2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane
PubChem CID158383223
Molecular FormulaC64H54Cl3F9N9O6PS
Molecular Weight1385.57 g/mol
Exact Mass1383.26
IUPAC Name2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane
SMILESCP=S.[C-]#[N+]c1ccc(C/C(=C\C)c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C(F)(F)F)cc3)o2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H19ClF3N3O3.C21H17ClF3N3O2.C21H15ClF3N3O.CH3PS/c1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20(31)28-27-19(30)13-4-7-15(8-5-13)21(23,24)25;1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20-28-27-19(30-20)13-4-7-15(8-5-13)21(23,24)25;1-4-13(11-15-7-10-17(26-3)18(22)12(15)2)19-27-28-20(29-19)14-5-8-16(9-6-14)21(23,24)25;1-2-3/h4-9,12,16,29H,10H2,1-2H3,(H,27,30)(H,28,31);4-9,12,16,29H,10H2,1-2H3;4-10H,11H2,1-2H3;1H3/b;;13-4+;/t2*12-,16+;;/m00../s1
InChIKeyGWAXWYFTICLBMA-WFJLKRHBSA-N
XLogP18.13
TPSA189.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.57
LogP ≤ 518.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane with MolForge

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Related Compounds

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
CID 58433733
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
CID 58433641
[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 58433540
[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
CID 58433674
tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
CID 58433589
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 58035699
[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate
CID 58433554
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane
CID 157287912
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
CID 160743316

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane?
The IUPAC name of 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane (CID 158383223) is 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane.
What is the SMILES notation for 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane?
The canonical SMILES for 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane is CP=S.[C-]#[N+]c1ccc(C/C(=C\C)c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C(F)(F)F)cc3)o2)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane?
The InChIKey is GWAXWYFTICLBMA-WFJLKRHBSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3.C21H17ClF3N3O2.C21H15ClF3N3O.CH3PS/c1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20(31)28-27-19(30)13-4-7-15(8-5-13)21(23,24)25;1-11-14(6-9-17(26-3)18(11)22)10-16(12(2)29)20-28-27-19(30-20)13-4-7-15(8-5-13)21(23,24)25;1-4-13(11-15-7-10-17(26-3)18(22)12(15)2)19-27-28-20(29-19)14-5-8-16(9-6-14)21(23,24)25;1-2-3/h4-9,12,16,29H,10H2,1-2H3,(H,27,30)(H,28,31);4-9,12,16,29H,10H2,1-2H3;4-10H,11H2,1-2H3;1H3/b;;13-4+;/t2*12-,16+;;/m00../s1.
What are the key properties of 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane?
2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane has a molecular weight of 1385.57 g/mol, XLogP of 18.13, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane is sourced from PubChem (CID 158383223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).