[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone

C26H23Cl3F2N2O2 — CID 46092252

IUPAC[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl3F2N2O2/c27-19-7-4-17(5-8-19)25(35-16-20-23(30)2-1-3-24(20)31)15-32-10-12-33(13-11-32)26(34)18-6-9-21(28)22(29)14-18/h1-9,14,25H,10-13,15-16H2
InChIKeyNPABJLMXAIQACT-UHFFFAOYSA-N
MW539.84 g/mol
LogP6.64
Rot. Bonds7

About [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone

[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 46092252) has the molecular formula C26H23Cl3F2N2O2 and a molecular weight of 539.84 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID46092252
Molecular FormulaC26H23Cl3F2N2O2
Molecular Weight539.84 g/mol
Exact Mass538.08
IUPAC Name[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl3F2N2O2/c27-19-7-4-17(5-8-19)25(35-16-20-23(30)2-1-3-24(20)31)15-32-10-12-33(13-11-32)26(34)18-6-9-21(28)22(29)14-18/h1-9,14,25H,10-13,15-16H2
InChIKeyNPABJLMXAIQACT-UHFFFAOYSA-N
XLogP6.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 98330483
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 46091181
1-benzothiophen-2-yl-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46091177
N-benzoyl-4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 46109201
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92819993
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 98223456

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone (CID 46092252) is [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is NPABJLMXAIQACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3F2N2O2/c27-19-7-4-17(5-8-19)25(35-16-20-23(30)2-1-3-24(20)31)15-32-10-12-33(13-11-32)26(34)18-6-9-21(28)22(29)14-18/h1-9,14,25H,10-13,15-16H2.
What are the key properties of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 539.84 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 46092252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).