3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C27H29FN4O2 — CID 118203134

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC(CO)C2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN4O2/c28-25-10-6-20(7-11-25)5-8-23-15-24(27(34)29-13-1-3-21-16-30-31-17-21)9-12-26(23)32-14-2-4-22(18-32)19-33/h6-7,9-12,15-17,22,33H,1-4,13-14,18-19H2,(H,29,34)(H,30,31)
InChIKeyPYYPFHJIYUGISW-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.52
Rot. Bonds7

About 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203134) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203134
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC(CO)C2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN4O2/c28-25-10-6-20(7-11-25)5-8-23-15-24(27(34)29-13-1-3-21-16-30-31-17-21)9-12-26(23)32-14-2-4-22(18-32)19-33/h6-7,9-12,15-17,22,33H,1-4,13-14,18-19H2,(H,29,34)(H,30,31)
InChIKeyPYYPFHJIYUGISW-UHFFFAOYSA-N
XLogP3.52
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616161
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
3-[2-(4-fluorophenyl)ethynyl]-4-[(2-oxo-1H-pyridin-4-yl)methylsulfanyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616130
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
CID 172616264
4-fluoro-N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 110903798
3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 172616513
4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616514
3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203073

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203134) is 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC(CO)C2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is PYYPFHJIYUGISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c28-25-10-6-20(7-11-25)5-8-23-15-24(27(34)29-13-1-3-21-16-30-31-17-21)9-12-26(23)32-14-2-4-22(18-32)19-33/h6-7,9-12,15-17,22,33H,1-4,13-14,18-19H2,(H,29,34)(H,30,31).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 460.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).