N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide

C36H40F3N3O4S — CID 169271954

IUPACN-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H40F3N3O4S/c37-36(38,39)31-16-27(15-30(17-31)29-2-1-3-33(43)18-29)22-41-8-10-42(11-9-41)32-6-4-28(5-7-32)34(44)40-47(45,46)23-35-19-24-12-25(20-35)14-26(13-24)21-35/h1-7,15-18,24-26,43H,8-14,19-23H2,(H,40,44)
InChIKeyNGGMWCFXUNKKNH-UHFFFAOYSA-N
MW667.79 g/mol
LogP6.68
Rot. Bonds8

About N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271954) has the molecular formula C36H40F3N3O4S and a molecular weight of 667.79 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271954
Molecular FormulaC36H40F3N3O4S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC NameN-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H40F3N3O4S/c37-36(38,39)31-16-27(15-30(17-31)29-2-1-3-33(43)18-29)22-41-8-10-42(11-9-41)32-6-4-28(5-7-32)34(44)40-47(45,46)23-35-19-24-12-25(20-35)14-26(13-24)21-35/h1-7,15-18,24-26,43H,8-14,19-23H2,(H,40,44)
InChIKeyNGGMWCFXUNKKNH-UHFFFAOYSA-N
XLogP6.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169273199
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 169272498
N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271097
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169271391
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 169271954) is N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is NGGMWCFXUNKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O4S/c37-36(38,39)31-16-27(15-30(17-31)29-2-1-3-33(43)18-29)22-41-8-10-42(11-9-41)32-6-4-28(5-7-32)34(44)40-47(45,46)23-35-19-24-12-25(20-35)14-26(13-24)21-35/h1-7,15-18,24-26,43H,8-14,19-23H2,(H,40,44).
What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 667.79 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).