4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C28H30F3N3O5S — CID 169271956

IUPAC4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCOc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H30F3N3O5S/c1-39-26-18-22(21-3-2-4-25(35)17-21)5-6-23(26)19-33-12-14-34(15-13-33)24-9-7-20(8-10-24)27(36)32-40(37,38)16-11-28(29,30)31/h2-10,17-18,35H,11-16,19H2,1H3,(H,32,36)
InChIKeyQSRKTKJNRSJPAU-UHFFFAOYSA-N
MW577.63 g/mol
LogP4.40
Rot. Bonds9

About 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271956) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271956
Molecular FormulaC28H30F3N3O5S
Molecular Weight577.63 g/mol
Exact Mass577.19
IUPAC Name4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCOc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H30F3N3O5S/c1-39-26-18-22(21-3-2-4-25(35)17-21)5-6-23(26)19-33-12-14-34(15-13-33)24-9-7-20(8-10-24)27(36)32-40(37,38)16-11-28(29,30)31/h2-10,17-18,35H,11-16,19H2,1H3,(H,32,36)
InChIKeyQSRKTKJNRSJPAU-UHFFFAOYSA-N
XLogP4.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169272822
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121
4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273123
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169271825
6-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169273156
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272985

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271956) is 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is COc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is QSRKTKJNRSJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-39-26-18-22(21-3-2-4-25(35)17-21)5-6-23(26)19-33-12-14-34(15-13-33)24-9-7-20(8-10-24)27(36)32-40(37,38)16-11-28(29,30)31/h2-10,17-18,35H,11-16,19H2,1H3,(H,32,36).
What are the key properties of 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 577.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).