1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone

C25H26FN2O+ — CID 4754551

IUPAC1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H25FN2O/c26-23-13-7-8-20(18-23)19-27-14-16-28(17-15-27)25(29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24H,14-17,19H2/p+1
InChIKeySPXPEGNOCPIRBL-UHFFFAOYSA-O
MW389.49 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone

1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone (PubChem CID 4754551) has the molecular formula C25H26FN2O+ and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
PubChem CID4754551
Molecular FormulaC25H26FN2O+
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H25FN2O/c26-23-13-7-8-20(18-23)19-27-14-16-28(17-15-27)25(29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24H,14-17,19H2/p+1
InChIKeySPXPEGNOCPIRBL-UHFFFAOYSA-O
XLogP2.88
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone 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

1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081241
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23904631
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170941

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone (CID 4754551) is 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The InChIKey is SPXPEGNOCPIRBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25FN2O/c26-23-13-7-8-20(18-23)19-27-14-16-28(17-15-27)25(29)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24H,14-17,19H2/p+1.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone has a molecular weight of 389.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 4754551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).