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

C26H26F4N4O4S — CID 169271321

IUPAC4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C26H26F4N4O4S/c27-24-13-18(1-6-23(24)20-14-22(35)16-31-15-20)17-33-8-10-34(11-9-33)21-4-2-19(3-5-21)25(36)32-39(37,38)12-7-26(28,29)30/h1-6,13-16,35H,7-12,17H2,(H,32,36)
InChIKeyVVQVQEQCJGSKKI-UHFFFAOYSA-N
MW566.58 g/mol
LogP3.93
Rot. Bonds8

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

4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271321) has the molecular formula C26H26F4N4O4S and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271321
Molecular FormulaC26H26F4N4O4S
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC Name4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C26H26F4N4O4S/c27-24-13-18(1-6-23(24)20-14-22(35)16-31-15-20)17-33-8-10-34(11-9-33)21-4-2-19(3-5-21)25(36)32-39(37,38)12-7-26(28,29)30/h1-6,13-16,35H,7-12,17H2,(H,32,36)
InChIKeyVVQVQEQCJGSKKI-UHFFFAOYSA-N
XLogP3.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-[4-hydroxy-3-[2-[2-(methylamino)ethylamino]ethylsulfonylamino]phenyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156260543
N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 164571095
N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
CID 164571152
[4-[4-[1-(Benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
CID 167163444
N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 167163502
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270923
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169270983
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
4-[4-[3-Fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
CID 169271060
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271073
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271091

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271321) is 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is VVQVQEQCJGSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O4S/c27-24-13-18(1-6-23(24)20-14-22(35)16-31-15-20)17-33-8-10-34(11-9-33)21-4-2-19(3-5-21)25(36)32-39(37,38)12-7-26(28,29)30/h1-6,13-16,35H,7-12,17H2,(H,32,36).
What are the key properties of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 566.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).