4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C27H28F4N4O4S — CID 169271227

IUPAC4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCC(c1ccc(-c2cncc(O)c2)cc1F)N1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H28F4N4O4S/c1-18(24-7-4-20(15-25(24)28)21-14-23(36)17-32-16-21)34-9-11-35(12-10-34)22-5-2-19(3-6-22)26(37)33-40(38,39)13-8-27(29,30)31/h2-7,14-18,36H,8-13H2,1H3,(H,33,37)
InChIKeyDNRCDPOXDLVMKT-UHFFFAOYSA-N
MW580.60 g/mol
LogP4.49
Rot. Bonds8

About 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271227) has the molecular formula C27H28F4N4O4S and a molecular weight of 580.60 g/mol. Its IUPAC name is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271227
Molecular FormulaC27H28F4N4O4S
Molecular Weight580.60 g/mol
Exact Mass580.18
IUPAC Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCC(c1ccc(-c2cncc(O)c2)cc1F)N1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H28F4N4O4S/c1-18(24-7-4-20(15-25(24)28)21-14-23(36)17-32-16-21)34-9-11-35(12-10-34)22-5-2-19(3-6-22)26(37)33-40(38,39)13-8-27(29,30)31/h2-7,14-18,36H,8-13H2,1H3,(H,33,37)
InChIKeyDNRCDPOXDLVMKT-UHFFFAOYSA-N
XLogP4.49
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide with MolForge

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Related Compounds

3-[2-(5-hydroxypyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566933
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-[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-[[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]-N-(4-methoxyphenyl)benzamide
CID 169271038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271227) is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CC(c1ccc(-c2cncc(O)c2)cc1F)N1CCN(c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is DNRCDPOXDLVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4S/c1-18(24-7-4-20(15-25(24)28)21-14-23(36)17-32-16-21)34-9-11-35(12-10-34)22-5-2-19(3-6-22)26(37)33-40(38,39)13-8-27(29,30)31/h2-7,14-18,36H,8-13H2,1H3,(H,33,37).
What are the key properties of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 580.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).