2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone

C22H24F3N2O+ — CID 9021239

IUPAC2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20-6-1-3-16(13-20)15-26-9-11-27(12-10-26)21(28)19-8-7-17-4-2-5-18(17)14-19/h1,3,6-8,13-14H,2,4-5,9-12,15H2/p+1
InChIKeySPXKHZJZSOVPHR-UHFFFAOYSA-O
MW389.44 g/mol
LogP2.73
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone

2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9021239) has the molecular formula C22H24F3N2O+ and a molecular weight of 389.44 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9021239
Molecular FormulaC22H24F3N2O+
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20-6-1-3-16(13-20)15-26-9-11-27(12-10-26)21(28)19-8-7-17-4-2-5-18(17)14-19/h1,3,6-8,13-14H,2,4-5,9-12,15H2/p+1
InChIKeySPXKHZJZSOVPHR-UHFFFAOYSA-O
XLogP2.73
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
2,3-dihydro-1H-inden-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515375
(3-fluorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4755342
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (CID 9021239) is 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is O=C(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is SPXKHZJZSOVPHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)20-6-1-3-16(13-20)15-26-9-11-27(12-10-26)21(28)19-8-7-17-4-2-5-18(17)14-19/h1,3,6-8,13-14H,2,4-5,9-12,15H2/p+1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 389.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9021239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).