2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride

C24H26Cl2F6N4O2 — CID 21177507

IUPAC2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride
SMILESO=C(C[N+]12CC[N+](CC(=O)Nc3cccc(C(F)(F)F)c3)(CC1)CC2)Nc1cccc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C24H24F6N4O2.2ClH/c25-23(26,27)17-3-1-5-19(13-17)31-21(35)15-33-7-10-34(11-8-33,12-9-33)16-22(36)32-20-6-2-4-18(14-20)24(28,29)30;;/h1-6,13-14H,7-12,15-16H2;2*1H
InChIKeyXFONBDPBCQMBMA-UHFFFAOYSA-N
MW587.39 g/mol
LogP-2.03
Rot. Bonds6

About 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride

2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride (PubChem CID 21177507) has the molecular formula C24H26Cl2F6N4O2 and a molecular weight of 587.39 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride.

Molecular Properties

Compound Name2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride
PubChem CID21177507
Molecular FormulaC24H26Cl2F6N4O2
Molecular Weight587.39 g/mol
Exact Mass586.13
IUPAC Name2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride
SMILESO=C(C[N+]12CC[N+](CC(=O)Nc3cccc(C(F)(F)F)c3)(CC1)CC2)Nc1cccc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C24H24F6N4O2.2ClH/c25-23(26,27)17-3-1-5-19(13-17)31-21(35)15-33-7-10-34(11-8-33,12-9-33)16-22(36)32-20-6-2-4-18(14-20)24(28,29)30;;/h1-6,13-14H,7-12,15-16H2;2*1H
InChIKeyXFONBDPBCQMBMA-UHFFFAOYSA-N
XLogP-2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride with MolForge

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Related Compounds

N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride?
The IUPAC name of 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride (CID 21177507) is 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride.
What is the SMILES notation for 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride?
The canonical SMILES for 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride is O=C(C[N+]12CC[N+](CC(=O)Nc3cccc(C(F)(F)F)c3)(CC1)CC2)Nc1cccc(C(F)(F)F)c1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride?
The InChIKey is XFONBDPBCQMBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O2.2ClH/c25-23(26,27)17-3-1-5-19(13-17)31-21(35)15-33-7-10-34(11-8-33,12-9-33)16-22(36)32-20-6-2-4-18(14-20)24(28,29)30;;/h1-6,13-14H,7-12,15-16H2;2*1H.
What are the key properties of 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride?
2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride has a molecular weight of 587.39 g/mol, XLogP of -2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride is sourced from PubChem (CID 21177507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).