4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one

C20H14F3N3O3 — CID 42949726

IUPAC4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3nc(-c4cccc(C(F)(F)F)c4)no3)ccc12
InChIInChI=1S/C20H14F3N3O3/c1-11-7-18(27)28-16-9-14(5-6-15(11)16)24-10-17-25-19(26-29-17)12-3-2-4-13(8-12)20(21,22)23/h2-9,24H,10H2,1H3
InChIKeyWYPINUZENUBSJB-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.78
Rot. Bonds4

About 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one

4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one (PubChem CID 42949726) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one
PubChem CID42949726
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3nc(-c4cccc(C(F)(F)F)c4)no3)ccc12
InChIInChI=1S/C20H14F3N3O3/c1-11-7-18(27)28-16-9-14(5-6-15(11)16)24-10-17-25-19(26-29-17)12-3-2-4-13(8-12)20(21,22)23/h2-9,24H,10H2,1H3
InChIKeyWYPINUZENUBSJB-UHFFFAOYSA-N
XLogP4.78
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
CID 43074577
2-fluoro-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 55897568
N,2-dimethyl-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 87029316
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
CID 42919621
4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
CID 46685912
5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 24680085
N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 83278485
2-pyrazol-1-yl-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55897310
N-(3-fluoro-4-methylphenyl)-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 30668167
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137817

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one?
The IUPAC name of 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one (CID 42949726) is 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one is Cc1cc(=O)oc2cc(NCc3nc(-c4cccc(C(F)(F)F)c4)no3)ccc12.
What is the InChIKey of 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one?
The InChIKey is WYPINUZENUBSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-11-7-18(27)28-16-9-14(5-6-15(11)16)24-10-17-25-19(26-29-17)12-3-2-4-13(8-12)20(21,22)23/h2-9,24H,10H2,1H3.
What are the key properties of 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one?
4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one has a molecular weight of 401.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one is sourced from PubChem (CID 42949726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).