[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H21FN4O — CID 71522461

IUPAC[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O/c1-17-5-12-22(28-25-13-14-26-28)21(16-17)23(29)27-15-3-2-4-20(27)11-8-18-6-9-19(24)10-7-18/h5-7,9-10,12-14,16,20H,2-4,15H2,1H3
InChIKeyIJRZXDIMSPTCLH-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.76
Rot. Bonds2

About [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71522461) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71522461
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O/c1-17-5-12-22(28-25-13-14-26-28)21(16-17)23(29)27-15-3-2-4-20(27)11-8-18-6-9-19(24)10-7-18/h5-7,9-10,12-14,16,20H,2-4,15H2,1H3
InChIKeyIJRZXDIMSPTCLH-UHFFFAOYSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699950
US9150566, Ref. 4
CID 89560395
US9150566, Ref. 2
CID 89560421
[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654338
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(triazol-2-yl)phenyl]ethane-1,2-dione
CID 24994460
{(2R,5S)-5-[(5-Fluoropyridin-2-yl)ethynyl]-2-methylpiperidin-1-yl}[5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
CID 71522361
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 89560003
US9150566, Ref. 3
CID 89559966
[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654343
[(2R,5S)-2-methyl-5-(2-pyridin-4-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654344
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one
CID 90654345
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
CID 90654346

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71522461) is [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is IJRZXDIMSPTCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-17-5-12-22(28-25-13-14-26-28)21(16-17)23(29)27-15-3-2-4-20(27)11-8-18-6-9-19(24)10-7-18/h5-7,9-10,12-14,16,20H,2-4,15H2,1H3.
What are the key properties of [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 388.45 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).