1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one

C22H14F3N3O5 — CID 172749806

IUPAC1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one
SMILESO=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)co2)cn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14F3N3O5/c23-22(24,25)33-18-8-3-15(4-9-18)19-13-32-21(26-19)16-5-10-20(29)27(12-16)11-14-1-6-17(7-2-14)28(30)31/h1-10,12-13H,11H2
InChIKeyKFGORUBDYJZSLW-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.03
Rot. Bonds6

About 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one

1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one (PubChem CID 172749806) has the molecular formula C22H14F3N3O5 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one
PubChem CID172749806
Molecular FormulaC22H14F3N3O5
Molecular Weight457.36 g/mol
Exact Mass457.09
IUPAC Name1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one
SMILESO=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)co2)cn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14F3N3O5/c23-22(24,25)33-18-8-3-15(4-9-18)19-13-32-21(26-19)16-5-10-20(29)27(12-16)11-14-1-6-17(7-2-14)28(30)31/h1-10,12-13H,11H2
InChIKeyKFGORUBDYJZSLW-UHFFFAOYSA-N
XLogP5.03
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712164
5-nitro-1-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 55839736
S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate
CID 86712176
1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712188
5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 69444298
2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 59726235
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 59103037
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
CID 134157120
2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methanamine;hydrochloride
CID 157332265

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one (CID 172749806) is 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one is O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)co2)cn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one?
The InChIKey is KFGORUBDYJZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O5/c23-22(24,25)33-18-8-3-15(4-9-18)19-13-32-21(26-19)16-5-10-20(29)27(12-16)11-14-1-6-17(7-2-14)28(30)31/h1-10,12-13H,11H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one?
1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one has a molecular weight of 457.36 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one is sourced from PubChem (CID 172749806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).