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

C26H23Cl3F2N2O2 — CID 98330483

IUPAC[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl3F2N2O2/c27-18-9-7-17(8-10-18)24(35-16-19-22(30)5-2-6-23(19)31)15-32-11-13-33(14-12-32)26(34)25-20(28)3-1-4-21(25)29/h1-10,24H,11-16H2/t24-/m1/s1
InChIKeyIMFMLLNQBHUNLZ-XMMPIXPASA-N
MW539.84 g/mol
LogP6.64
Rot. Bonds7

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

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 98330483) has the molecular formula C26H23Cl3F2N2O2 and a molecular weight of 539.84 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
PubChem CID98330483
Molecular FormulaC26H23Cl3F2N2O2
Molecular Weight539.84 g/mol
Exact Mass538.08
IUPAC Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H23Cl3F2N2O2/c27-18-9-7-17(8-10-18)24(35-16-19-22(30)5-2-6-23(19)31)15-32-11-13-33(14-12-32)26(34)25-20(28)3-1-4-21(25)29/h1-10,24H,11-16H2/t24-/m1/s1
InChIKeyIMFMLLNQBHUNLZ-XMMPIXPASA-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-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
[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
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
1-benzothiophen-2-yl-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46091177
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92819993
N-benzoyl-4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 46109201
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 98223456
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697
1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
CID 98412812

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone (CID 98330483) is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone is O=C(c1c(Cl)cccc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is IMFMLLNQBHUNLZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23Cl3F2N2O2/c27-18-9-7-17(8-10-18)24(35-16-19-22(30)5-2-6-23(19)31)15-32-11-13-33(14-12-32)26(34)25-20(28)3-1-4-21(25)29/h1-10,24H,11-16H2/t24-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-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-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 98330483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).