(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol

C20H17F3N4O4S — CID 59193035

IUPAC(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(SOOC)cc3)o2)C(C)O)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O4S/c1-11(28)17(25-13-6-9-16(24-2)15(10-13)20(21,22)23)19-27-26-18(30-19)12-4-7-14(8-5-12)32-31-29-3/h4-11,17,25,28H,1,3H3/t11?,17-/m1/s1
InChIKeyPCBVRWBAXGLRHK-DFDFJRDNSA-N
MW466.44 g/mol
LogP5.43
Rot. Bonds8

About (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol

(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol (PubChem CID 59193035) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
PubChem CID59193035
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(SOOC)cc3)o2)C(C)O)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O4S/c1-11(28)17(25-13-6-9-16(24-2)15(10-13)20(21,22)23)19-27-26-18(30-19)12-4-7-14(8-5-12)32-31-29-3/h4-11,17,25,28H,1,3H3/t11?,17-/m1/s1
InChIKeyPCBVRWBAXGLRHK-DFDFJRDNSA-N
XLogP5.43
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?
The IUPAC name of (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol (CID 59193035) is (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol.
What is the SMILES notation for (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?
The canonical SMILES for (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol is [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(SOOC)cc3)o2)C(C)O)cc1C(F)(F)F.
What is the InChIKey of (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?
The InChIKey is PCBVRWBAXGLRHK-DFDFJRDNSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-11(28)17(25-13-6-9-16(24-2)15(10-13)20(21,22)23)19-27-26-18(30-19)12-4-7-14(8-5-12)32-31-29-3/h4-11,17,25,28H,1,3H3/t11?,17-/m1/s1.
What are the key properties of (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?
(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol has a molecular weight of 466.44 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 59193035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).