4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C27H27F3N4O5S — CID 169271020

IUPAC4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCc1cc(C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)ccc1-c1cncc(O)c1
InChIInChI=1S/C27H27F3N4O5S/c1-18-14-20(4-7-24(18)21-15-23(35)17-31-16-21)26(37)34-11-9-33(10-12-34)22-5-2-19(3-6-22)25(36)32-40(38,39)13-8-27(28,29)30/h2-7,14-17,35H,8-13H2,1H3,(H,32,36)
InChIKeyDMWTYBXEQMGEKD-UHFFFAOYSA-N
MW576.60 g/mol
LogP3.74
Rot. Bonds7

About 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271020) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271020
Molecular FormulaC27H27F3N4O5S
Molecular Weight576.60 g/mol
Exact Mass576.17
IUPAC Name4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCc1cc(C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)ccc1-c1cncc(O)c1
InChIInChI=1S/C27H27F3N4O5S/c1-18-14-20(4-7-24(18)21-15-23(35)17-31-16-21)26(37)34-11-9-33(10-12-34)22-5-2-19(3-6-22)25(36)32-40(38,39)13-8-27(28,29)30/h2-7,14-17,35H,8-13H2,1H3,(H,32,36)
InChIKeyDMWTYBXEQMGEKD-UHFFFAOYSA-N
XLogP3.74
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide with MolForge

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Related Compounds

4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273356
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271315
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
6-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271228
N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 164571145
N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
CID 169271615
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
4-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169273045
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064521

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271020) is 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is Cc1cc(C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc3)CC2)ccc1-c1cncc(O)c1.
What is the InChIKey of 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is DMWTYBXEQMGEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5S/c1-18-14-20(4-7-24(18)21-15-23(35)17-31-16-21)26(37)34-11-9-33(10-12-34)22-5-2-19(3-6-22)25(36)32-40(38,39)13-8-27(28,29)30/h2-7,14-17,35H,8-13H2,1H3,(H,32,36).
What are the key properties of 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 576.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).