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

C27H26F6N4O5S — CID 169271274

IUPAC4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C27H26F6N4O5S/c28-26(29,30)5-10-43(40,41)35-25(39)19-1-3-22(4-2-19)37-8-6-36(7-9-37)17-18-11-20(21-13-23(38)16-34-15-21)14-24(12-18)42-27(31,32)33/h1-4,11-16,38H,5-10,17H2,(H,35,39)
InChIKeyZBQYZNWJQMFZNI-UHFFFAOYSA-N
MW632.58 g/mol
LogP4.69
Rot. Bonds9

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

4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271274) has the molecular formula C27H26F6N4O5S and a molecular weight of 632.58 g/mol. Its IUPAC name is 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271274
Molecular FormulaC27H26F6N4O5S
Molecular Weight632.58 g/mol
Exact Mass632.15
IUPAC Name4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C27H26F6N4O5S/c28-26(29,30)5-10-43(40,41)35-25(39)19-1-3-22(4-2-19)37-8-6-36(7-9-37)17-18-11-20(21-13-23(38)16-34-15-21)14-24(12-18)42-27(31,32)33/h1-4,11-16,38H,5-10,17H2,(H,35,39)
InChIKeyZBQYZNWJQMFZNI-UHFFFAOYSA-N
XLogP4.69
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271274) is 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is ZBQYZNWJQMFZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O5S/c28-26(29,30)5-10-43(40,41)35-25(39)19-1-3-22(4-2-19)37-8-6-36(7-9-37)17-18-11-20(21-13-23(38)16-34-15-21)14-24(12-18)42-27(31,32)33/h1-4,11-16,38H,5-10,17H2,(H,35,39).
What are the key properties of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 632.58 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).