1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione

C22H19F3N2O3 — CID 21428735

IUPAC1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)14-5-7-15(8-6-14)30-16-9-11-27(12-10-16)21(29)20(28)18-13-26-19-4-2-1-3-17(18)19/h1-8,13,16,26H,9-12H2
InChIKeyKQKZBDZDIHJDGI-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.44
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione

1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione (PubChem CID 21428735) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione
PubChem CID21428735
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)14-5-7-15(8-6-14)30-16-9-11-27(12-10-16)21(29)20(28)18-13-26-19-4-2-1-3-17(18)19/h1-8,13,16,26H,9-12H2
InChIKeyKQKZBDZDIHJDGI-UHFFFAOYSA-N
XLogP4.44
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)ethane-1,2-dione
CID 90558746
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethane-1,2-dione
CID 122267513
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 43981443
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 4245594

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione (CID 21428735) is 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is KQKZBDZDIHJDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)14-5-7-15(8-6-14)30-16-9-11-27(12-10-16)21(29)20(28)18-13-26-19-4-2-1-3-17(18)19/h1-8,13,16,26H,9-12H2.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione?
1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 416.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 21428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).