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

C27H27ClF2N2O2 — CID 92770659

IUPAC[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H27ClF2N2O2/c1-19-4-2-5-21(16-19)27(33)32-14-12-31(13-15-32)17-26(20-8-10-22(28)11-9-20)34-18-23-24(29)6-3-7-25(23)30/h2-11,16,26H,12-15,17-18H2,1H3/t26-/m1/s1
InChIKeyNDUVGLXCVZGNSC-AREMUKBSSA-N
MW484.97 g/mol
LogP5.64
Rot. Bonds7

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

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 92770659) has the molecular formula C27H27ClF2N2O2 and a molecular weight of 484.97 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID92770659
Molecular FormulaC27H27ClF2N2O2
Molecular Weight484.97 g/mol
Exact Mass484.17
IUPAC Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H27ClF2N2O2/c1-19-4-2-5-21(16-19)27(33)32-14-12-31(13-15-32)17-26(20-8-10-22(28)11-9-20)34-18-23-24(29)6-3-7-25(23)30/h2-11,16,26H,12-15,17-18H2,1H3/t26-/m1/s1
InChIKeyNDUVGLXCVZGNSC-AREMUKBSSA-N
XLogP5.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 98330483
[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-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
[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
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (CID 92770659) is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is NDUVGLXCVZGNSC-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27ClF2N2O2/c1-19-4-2-5-21(16-19)27(33)32-14-12-31(13-15-32)17-26(20-8-10-22(28)11-9-20)34-18-23-24(29)6-3-7-25(23)30/h2-11,16,26H,12-15,17-18H2,1H3/t26-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 484.97 g/mol, XLogP of 5.64, 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]-(3-methylphenyl)methanone is sourced from PubChem (CID 92770659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).