[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone

C22H20F3N5O — CID 162435330

IUPAC[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone
SMILES[N-]=[N+]=NCC1CCN(C(=O)c2ccc(-c3cccc4[nH]ccc34)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)19-12-15(21(31)30-10-7-14(8-11-30)13-28-29-26)4-5-17(19)16-2-1-3-20-18(16)6-9-27-20/h1-6,9,12,14,27H,7-8,10-11,13H2
InChIKeyPFYJTHDCYQMCRT-UHFFFAOYSA-N
MW427.43 g/mol
LogP6.02
Rot. Bonds4

About [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone

[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone (PubChem CID 162435330) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone
PubChem CID162435330
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone
SMILES[N-]=[N+]=NCC1CCN(C(=O)c2ccc(-c3cccc4[nH]ccc34)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)19-12-15(21(31)30-10-7-14(8-11-30)13-28-29-26)4-5-17(19)16-2-1-3-20-18(16)6-9-27-20/h1-6,9,12,14,27H,7-8,10-11,13H2
InChIKeyPFYJTHDCYQMCRT-UHFFFAOYSA-N
XLogP6.02
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone (CID 162435330) is [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone is [N-]=[N+]=NCC1CCN(C(=O)c2ccc(-c3cccc4[nH]ccc34)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is PFYJTHDCYQMCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)19-12-15(21(31)30-10-7-14(8-11-30)13-28-29-26)4-5-17(19)16-2-1-3-20-18(16)6-9-27-20/h1-6,9,12,14,27H,7-8,10-11,13H2.
What are the key properties of [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone?
[4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 427.43 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azidomethyl)piperidin-1-yl]-[4-(1H-indol-4-yl)-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 162435330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).