N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide

C22H22F3N3O4S — CID 154071666

IUPACN-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
SMILESO=CNC(O)(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)19-6-8-20(9-7-19)27-12-14-28(15-13-27)33(31,32)16-21(30,26-17-29)11-10-18-4-2-1-3-5-18/h1-9,17,30H,12-16H2,(H,26,29)
InChIKeyBAQJJACCAIOOJT-UHFFFAOYSA-N
MW481.50 g/mol
LogP1.64
Rot. Bonds6

About N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide

N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide (PubChem CID 154071666) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
PubChem CID154071666
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
SMILESO=CNC(O)(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)19-6-8-20(9-7-19)27-12-14-28(15-13-27)33(31,32)16-21(30,26-17-29)11-10-18-4-2-1-3-5-18/h1-9,17,30H,12-16H2,(H,26,29)
InChIKeyBAQJJACCAIOOJT-UHFFFAOYSA-N
XLogP1.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
CID 90708234
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide;N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide
CID 159121817
(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
CID 123740871
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]-3-(trifluoromethyl)benzamide
CID 16801528

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide?
The IUPAC name of N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide (CID 154071666) is N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide.
What is the SMILES notation for N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide?
The canonical SMILES for N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide is O=CNC(O)(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide?
The InChIKey is BAQJJACCAIOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-22(24,25)19-6-8-20(9-7-19)27-12-14-28(15-13-27)33(31,32)16-21(30,26-17-29)11-10-18-4-2-1-3-5-18/h1-9,17,30H,12-16H2,(H,26,29).
What are the key properties of N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide?
N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide has a molecular weight of 481.50 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide is sourced from PubChem (CID 154071666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).