N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

C29H30F3N3O5S — CID 169271097

IUPACN-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C29H30F3N3O5S/c1-28(2,3)41(39,40)33-26(37)19-7-9-24(10-8-19)34-11-13-35(14-12-34)27(38)22-15-21(16-23(17-22)29(30,31)32)20-5-4-6-25(36)18-20/h4-10,15-18,36H,11-14H2,1-3H3,(H,33,37)
InChIKeyUCGSNJAOZVBUCP-UHFFFAOYSA-N
MW589.64 g/mol
LogP4.90
Rot. Bonds5

About N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 169271097) has the molecular formula C29H30F3N3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID169271097
Molecular FormulaC29H30F3N3O5S
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC NameN-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C29H30F3N3O5S/c1-28(2,3)41(39,40)33-26(37)19-7-9-24(10-8-19)34-11-13-35(14-12-34)27(38)22-15-21(16-23(17-22)29(30,31)32)20-5-4-6-25(36)18-20/h4-10,15-18,36H,11-14H2,1-3H3,(H,33,37)
InChIKeyUCGSNJAOZVBUCP-UHFFFAOYSA-N
XLogP4.90
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169273199
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271834
N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271964
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270978
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272413
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169271874
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (CID 169271097) is N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is UCGSNJAOZVBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5S/c1-28(2,3)41(39,40)33-26(37)19-7-9-24(10-8-19)34-11-13-35(14-12-34)27(38)22-15-21(16-23(17-22)29(30,31)32)20-5-4-6-25(36)18-20/h4-10,15-18,36H,11-14H2,1-3H3,(H,33,37).
What are the key properties of N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 589.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).