4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide

C21H21FN6O2 — CID 46270570

IUPAC4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1ncn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2/c22-17-8-6-16(7-9-17)20(30)24-21-23-15-28(25-21)14-19(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,25,30)
InChIKeyPOTZNEQUIKVTFQ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.02
Rot. Bonds5

About 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide

4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 46270570) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID46270570
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1ncn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2/c22-17-8-6-16(7-9-17)20(30)24-21-23-15-28(25-21)14-19(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,25,30)
InChIKeyPOTZNEQUIKVTFQ-UHFFFAOYSA-N
XLogP2.02
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide 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

4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
CID 167744528
4-fluoro-N-[1-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]benzamide
CID 46270573
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 21070969
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 166211858
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666500
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide (CID 46270570) is 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide is O=C(Nc1ncn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is POTZNEQUIKVTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-17-8-6-16(7-9-17)20(30)24-21-23-15-28(25-21)14-19(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,25,30).
What are the key properties of 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide?
4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 408.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 46270570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).