3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile

C22H19F3N6O2S — CID 138608689

IUPAC3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CN=[N+]=[N-])ccc23)c1
InChIInChI=1S/C22H19F3N6O2S/c23-22(24,25)34(32,33)30-8-6-18(7-9-30)31-14-20(17-3-1-2-15(10-17)12-26)19-5-4-16(11-21(19)31)13-28-29-27/h1-5,10-11,14,18H,6-9,13H2
InChIKeyVMRUXRSZVXOWRK-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.48
Rot. Bonds5

About 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile

3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile (PubChem CID 138608689) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile
PubChem CID138608689
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CN=[N+]=[N-])ccc23)c1
InChIInChI=1S/C22H19F3N6O2S/c23-22(24,25)34(32,33)30-8-6-18(7-9-30)31-14-20(17-3-1-2-15(10-17)12-26)19-5-4-16(11-21(19)31)13-28-29-27/h1-5,10-11,14,18H,6-9,13H2
InChIKeyVMRUXRSZVXOWRK-UHFFFAOYSA-N
XLogP5.48
TPSA114.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile?
The IUPAC name of 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile (CID 138608689) is 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile?
The canonical SMILES for 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile is N#Cc1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CN=[N+]=[N-])ccc23)c1.
What is the InChIKey of 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile?
The InChIKey is VMRUXRSZVXOWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c23-22(24,25)34(32,33)30-8-6-18(7-9-30)31-14-20(17-3-1-2-15(10-17)12-26)19-5-4-16(11-21(19)31)13-28-29-27/h1-5,10-11,14,18H,6-9,13H2.
What are the key properties of 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile?
3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile has a molecular weight of 488.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile is sourced from PubChem (CID 138608689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).