4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C29H26F3N5O5S — CID 169271834

IUPAC4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C29H26F3N5O5S/c1-43(41,42)34-27(39)19-5-7-24(8-6-19)35-9-11-36(12-10-35)28(40)21-13-23(29(30,31)32)16-25(14-21)37-18-22(17-33-37)20-3-2-4-26(38)15-20/h2-8,13-18,38H,9-12H2,1H3,(H,34,39)
InChIKeyGEQSXGDSBQICFV-UHFFFAOYSA-N
MW613.62 g/mol
LogP3.92
Rot. Bonds6

About 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271834) has the molecular formula C29H26F3N5O5S and a molecular weight of 613.62 g/mol. Its IUPAC name is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271834
Molecular FormulaC29H26F3N5O5S
Molecular Weight613.62 g/mol
Exact Mass613.16
IUPAC Name4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C29H26F3N5O5S/c1-43(41,42)34-27(39)19-5-7-24(8-6-19)35-9-11-36(12-10-35)28(40)21-13-23(29(30,31)32)16-25(14-21)37-18-22(17-33-37)20-3-2-4-26(38)15-20/h2-8,13-18,38H,9-12H2,1H3,(H,34,39)
InChIKeyGEQSXGDSBQICFV-UHFFFAOYSA-N
XLogP3.92
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-methoxyphenyl)benzamide
CID 169270978
N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271097
N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide
CID 169271973
4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169271106
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169273106
N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271964
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid
CID 58156960
6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169271396

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271834) is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is GEQSXGDSBQICFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O5S/c1-43(41,42)34-27(39)19-5-7-24(8-6-19)35-9-11-36(12-10-35)28(40)21-13-23(29(30,31)32)16-25(14-21)37-18-22(17-33-37)20-3-2-4-26(38)15-20/h2-8,13-18,38H,9-12H2,1H3,(H,34,39).
What are the key properties of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 613.62 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).