[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone

C28H30F2N2O2 — CID 139325043

IUPAC[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCOCc3cc(F)cc(Cc4ccccc4F)c3)CC2)cc1
InChIInChI=1S/C28H30F2N2O2/c1-21-6-8-24(9-7-21)28(33)32-12-10-31(11-13-32)14-15-34-20-23-16-22(18-26(29)19-23)17-25-4-2-3-5-27(25)30/h2-9,16,18-19H,10-15,17,20H2,1H3
InChIKeyQPGALOKLCRZABV-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.84
Rot. Bonds8

About [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 139325043) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID139325043
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCOCc3cc(F)cc(Cc4ccccc4F)c3)CC2)cc1
InChIInChI=1S/C28H30F2N2O2/c1-21-6-8-24(9-7-21)28(33)32-12-10-31(11-13-32)14-15-34-20-23-16-22(18-26(29)19-23)17-25-4-2-3-5-27(25)30/h2-9,16,18-19H,10-15,17,20H2,1H3
InChIKeyQPGALOKLCRZABV-UHFFFAOYSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]methanone
CID 110413339
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19327460
[4-(2,3-difluorophenyl)phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone
CID 118791120
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(4-bromophenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 113074261
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
[2-[(2-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065770
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327436
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327432

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 139325043) is [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(CCOCc3cc(F)cc(Cc4ccccc4F)c3)CC2)cc1.
What is the InChIKey of [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is QPGALOKLCRZABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-21-6-8-24(9-7-21)28(33)32-12-10-31(11-13-32)14-15-34-20-23-16-22(18-26(29)19-23)17-25-4-2-3-5-27(25)30/h2-9,16,18-19H,10-15,17,20H2,1H3.
What are the key properties of [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 464.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-fluoro-5-[(2-fluorophenyl)methyl]phenyl]methoxy]ethyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139325043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).