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

C29H27ClF2N2O3 — CID 92819993

IUPAC[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)oc2ccccc12
InChIInChI=1S/C29H27ClF2N2O3/c1-19-22-5-2-3-8-26(22)37-28(19)29(35)34-15-13-33(14-16-34)17-27(20-9-11-21(30)12-10-20)36-18-23-24(31)6-4-7-25(23)32/h2-12,27H,13-18H2,1H3/t27-/m1/s1
InChIKeyIKDHYTPNOJASDH-HHHXNRCGSA-N
MW525.00 g/mol
LogP6.39
Rot. Bonds7

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

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 92819993) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID92819993
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)oc2ccccc12
InChIInChI=1S/C29H27ClF2N2O3/c1-19-22-5-2-3-8-26(22)37-28(19)29(35)34-15-13-33(14-16-34)17-27(20-9-11-21(30)12-10-20)36-18-23-24(31)6-4-7-25(23)32/h2-12,27H,13-18H2,1H3/t27-/m1/s1
InChIKeyIKDHYTPNOJASDH-HHHXNRCGSA-N
XLogP6.39
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 98330483
[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]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
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
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]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 98223456
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 92819993) is [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)oc2ccccc12.
What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is IKDHYTPNOJASDH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-19-22-5-2-3-8-26(22)37-28(19)29(35)34-15-13-33(14-16-34)17-27(20-9-11-21(30)12-10-20)36-18-23-24(31)6-4-7-25(23)32/h2-12,27H,13-18H2,1H3/t27-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 525.00 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 92819993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).