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

C21H18F2N4O2 — CID 42170320

IUPAC(5S)-3-[(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)[C@@H]1CC(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)/t19-/m0/s1
InChIKeyZCUUVFSMAUXGED-IBGZPJMESA-N
MW396.40 g/mol
LogP3.36
Rot. Bonds6

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

(5S)-3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42170320) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5S)-3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42170320
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(5S)-3-[(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)[C@@H]1CC(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)/t19-/m0/s1
InChIKeyZCUUVFSMAUXGED-IBGZPJMESA-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 (5S)-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 (5S)-3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42170320) is (5S)-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 (5S)-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 (5S)-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)[C@@H]1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of (5S)-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-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of (5S)-3-[(4-fluorophenyl)methyl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-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 (5S)-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 42170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).