[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C27H28ClFN2O2 — CID 19327436

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C27H28ClFN2O2/c1-19-15-24(16-20(2)26(19)28)33-18-21-7-9-22(10-8-21)27(32)31-13-11-30(12-14-31)17-23-5-3-4-6-25(23)29/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyMBJITOCMRLWWNQ-UHFFFAOYSA-N
MW466.98 g/mol
LogP5.63
Rot. Bonds6

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327436) has the molecular formula C27H28ClFN2O2 and a molecular weight of 466.98 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327436
Molecular FormulaC27H28ClFN2O2
Molecular Weight466.98 g/mol
Exact Mass466.18
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C27H28ClFN2O2/c1-19-15-24(16-20(2)26(19)28)33-18-21-7-9-22(10-8-21)27(32)31-13-11-30(12-14-31)17-23-5-3-4-6-25(23)29/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyMBJITOCMRLWWNQ-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327432
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19329427
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323221
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572291
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19327436) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)cc(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MBJITOCMRLWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O2/c1-19-15-24(16-20(2)26(19)28)33-18-21-7-9-22(10-8-21)27(32)31-13-11-30(12-14-31)17-23-5-3-4-6-25(23)29/h3-10,15-16H,11-14,17-18H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 466.98 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).