3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C25H23FN4O3 — CID 42816611

IUPAC3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccn1)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C25H23FN4O3/c26-19-11-9-18(10-12-19)21-15-23(33-30-21)25(32)29-22(14-17-6-2-1-3-7-17)24(31)28-16-20-8-4-5-13-27-20/h1-13,22-23H,14-16H2,(H,28,31)(H,29,32)
InChIKeyUUXUNXNXWDWZEB-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.76
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42816611) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42816611
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccn1)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C25H23FN4O3/c26-19-11-9-18(10-12-19)21-15-23(33-30-21)25(32)29-22(14-17-6-2-1-3-7-17)24(31)28-16-20-8-4-5-13-27-20/h1-13,22-23H,14-16H2,(H,28,31)(H,29,32)
InChIKeyUUXUNXNXWDWZEB-UHFFFAOYSA-N
XLogP2.76
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42816611) is 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccccn1)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UUXUNXNXWDWZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-19-11-9-18(10-12-19)21-15-23(33-30-21)25(32)29-22(14-17-6-2-1-3-7-17)24(31)28-16-20-8-4-5-13-27-20/h1-13,22-23H,14-16H2,(H,28,31)(H,29,32).
What are the key properties of 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42816611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).