4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C24H23FN4O5S — CID 169271459

IUPAC4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C24H23FN4O5S/c1-35(33,34)27-23(31)16-2-5-19(6-3-16)28-8-10-29(11-9-28)24(32)17-4-7-21(22(25)13-17)18-12-20(30)15-26-14-18/h2-7,12-15,30H,8-11H2,1H3,(H,27,31)
InChIKeyTZMBMGYCDNIKSI-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.25
Rot. Bonds5

About 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271459) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271459
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C24H23FN4O5S/c1-35(33,34)27-23(31)16-2-5-19(6-3-16)28-8-10-29(11-9-28)24(32)17-4-7-21(22(25)13-17)18-12-20(30)15-26-14-18/h2-7,12-15,30H,8-11H2,1H3,(H,27,31)
InChIKeyTZMBMGYCDNIKSI-UHFFFAOYSA-N
XLogP2.25
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-Benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-3-yl-1,2-dihydro-[1,7]naphthyridine-6-carboxylic acid [2-(methanesulfonyl-methyl-amino)-ethyl]amide
CID 60151682
3-[2-(5-hydroxypyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566933
2,6-difluoro-N-[4-(5-hydroxy-6-methyl-3-pyridinyl)phenyl]benzamide
CID 123762335
3-fluoro-N-[(3-fluorophenyl)methyl]-4-(3-hydroxy-2-pyridinyl)benzamide
CID 143032440
3-fluoro-4-(3-hydroxy-2-pyridinyl)-N-(1-phenylethyl)benzamide
CID 143032473
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-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270901
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169270983

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271459) is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is TZMBMGYCDNIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c1-35(33,34)27-23(31)16-2-5-19(6-3-16)28-8-10-29(11-9-28)24(32)17-4-7-21(22(25)13-17)18-12-20(30)15-26-14-18/h2-7,12-15,30H,8-11H2,1H3,(H,27,31).
What are the key properties of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 498.54 g/mol, XLogP of 2.25, 5 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)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).