3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide

C28H27FN4O2 — CID 46474047

IUPAC3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C28H27FN4O2/c29-24-10-6-9-21(17-24)26-18-27(35-31-26)28(34)30-19-22-7-4-5-8-23(22)20-32-13-15-33(16-14-32)25-11-2-1-3-12-25/h1-12,17-18H,13-16,19-20H2,(H,30,34)
InChIKeyNQYMAMAJYKWVSI-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.73
Rot. Bonds7

About 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide

3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 46474047) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID46474047
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C28H27FN4O2/c29-24-10-6-9-21(17-24)26-18-27(35-31-26)28(34)30-19-22-7-4-5-8-23(22)20-32-13-15-33(16-14-32)25-11-2-1-3-12-25/h1-12,17-18H,13-16,19-20H2,(H,30,34)
InChIKeyNQYMAMAJYKWVSI-UHFFFAOYSA-N
XLogP4.73
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55783988
3-(3-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 51081125
[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 46471000
5-acetamido-2-fluoro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 60567676
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55668581
3-fluoro-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 111520313
4-(4-fluorophenoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 36553152
2-(difluoromethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172415
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
4-(5-methylpyrazol-1-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172813
N-[(4-fluorophenyl)methyl]-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 92572794

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 46474047) is 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide is O=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1cc(-c2cccc(F)c2)no1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is NQYMAMAJYKWVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c29-24-10-6-9-21(17-24)26-18-27(35-31-26)28(34)30-19-22-7-4-5-8-23(22)20-32-13-15-33(16-14-32)25-11-2-1-3-12-25/h1-12,17-18H,13-16,19-20H2,(H,30,34).
What are the key properties of 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide?
3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46474047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).