3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18F2N4O2 — CID 45181187

IUPAC3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cn[nH]c1-c1ccc(F)cc1)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C21H18F2N4O2/c22-16-5-1-13(2-6-16)9-18-10-19(29-27-18)21(28)24-11-15-12-25-26-20(15)14-3-7-17(23)8-4-14/h1-8,12,19H,9-11H2,(H,24,28)(H,25,26)
InChIKeyZCUUVFSMAUXGED-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.36
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45181187) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45181187
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cn[nH]c1-c1ccc(F)cc1)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C21H18F2N4O2/c22-16-5-1-13(2-6-16)9-18-10-19(29-27-18)21(28)24-11-15-12-25-26-20(15)14-3-7-17(23)8-4-14/h1-8,12,19H,9-11H2,(H,24,28)(H,25,26)
InChIKeyZCUUVFSMAUXGED-UHFFFAOYSA-N
XLogP3.36
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45181187) is 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cn[nH]c1-c1ccc(F)cc1)C1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZCUUVFSMAUXGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-16-5-1-13(2-6-16)9-18-10-19(29-27-18)21(28)24-11-15-12-25-26-20(15)14-3-7-17(23)8-4-14/h1-8,12,19H,9-11H2,(H,24,28)(H,25,26).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45181187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).