4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one

C20H19F3N4O4 — CID 143730971

IUPAC4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4coc(C)n4)cc(=O)oc3c2)NN1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4/c1-3-19(29,20(21,22)23)17-9-27(26-25-17)8-12-4-5-13-14(15-10-30-11(2)24-15)7-18(28)31-16(13)6-12/h4-7,9-10,25-26,29H,3,8H2,1-2H3
InChIKeyBUJYCFHYSHFDAJ-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.13
Rot. Bonds5

About 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one

4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one (PubChem CID 143730971) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one
PubChem CID143730971
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4coc(C)n4)cc(=O)oc3c2)NN1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4/c1-3-19(29,20(21,22)23)17-9-27(26-25-17)8-12-4-5-13-14(15-10-30-11(2)24-15)7-18(28)31-16(13)6-12/h4-7,9-10,25-26,29H,3,8H2,1-2H3
InChIKeyBUJYCFHYSHFDAJ-UHFFFAOYSA-N
XLogP3.13
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-[3-[[4-(4-fluorophenyl)-2-methylsulfonylquinolin-7-yl]methyl]-1,2-dihydrotriazol-5-yl]butan-2-ol
CID 71072630
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
CID 59774909
7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)chromen-2-one
CID 143730964
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol
CID 87753580
4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 11178744
7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 141295385
4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 143782542
7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-oxadiazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 11856709
7-ethyl-4-methylchromen-2-one
CID 5160585
7-[[amino-[(Z)-2-amino-3-ethyl-3-hydroxypent-1-enyl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 143731014
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one (CID 143730971) is 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one is CCC(O)(C1=CN(Cc2ccc3c(-c4coc(C)n4)cc(=O)oc3c2)NN1)C(F)(F)F.
What is the InChIKey of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one?
The InChIKey is BUJYCFHYSHFDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-3-19(29,20(21,22)23)17-9-27(26-25-17)8-12-4-5-13-14(15-10-30-11(2)24-15)7-18(28)31-16(13)6-12/h4-7,9-10,25-26,29H,3,8H2,1-2H3.
What are the key properties of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one?
4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one has a molecular weight of 436.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 143730971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).