2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C27H20F3N5O5 — CID 46278499

IUPAC2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4C(F)(F)F)c3=O)n2)cc1
InChIInChI=1S/C27H20F3N5O5/c1-39-17-12-10-16(11-13-17)24-32-23(40-33-24)15-35-25(37)18-6-2-5-9-21(18)34(26(35)38)14-22(36)31-20-8-4-3-7-19(20)27(28,29)30/h2-13H,14-15H2,1H3,(H,31,36)
InChIKeyYXYXEVBPXMWPOU-UHFFFAOYSA-N
MW551.48 g/mol
LogP3.93
Rot. Bonds7

About 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 46278499) has the molecular formula C27H20F3N5O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID46278499
Molecular FormulaC27H20F3N5O5
Molecular Weight551.48 g/mol
Exact Mass551.14
IUPAC Name2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4C(F)(F)F)c3=O)n2)cc1
InChIInChI=1S/C27H20F3N5O5/c1-39-17-12-10-16(11-13-17)24-32-23(40-33-24)15-35-25(37)18-6-2-5-9-21(18)34(26(35)38)14-22(36)31-20-8-4-3-7-19(20)27(28,29)30/h2-13H,14-15H2,1H3,(H,31,36)
InChIKeyYXYXEVBPXMWPOU-UHFFFAOYSA-N
XLogP3.93
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2,4-dioxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20918614
N-(4-bromophenyl)-2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46278498
N-(2,5-dimethoxyphenyl)-2-[3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 20918619
3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131702454
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131703502
N-(2,3-dimethylphenyl)-2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 16956541
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 53100966
N-(3-fluorophenyl)-2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46278489
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 30850214
3-(furan-2-ylmethyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 45498978
3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 30850007
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 46278499) is 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4C(F)(F)F)c3=O)n2)cc1.
What is the InChIKey of 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YXYXEVBPXMWPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O5/c1-39-17-12-10-16(11-13-17)24-32-23(40-33-24)15-35-25(37)18-6-2-5-9-21(18)34(26(35)38)14-22(36)31-20-8-4-3-7-19(20)27(28,29)30/h2-13H,14-15H2,1H3,(H,31,36).
What are the key properties of 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 551.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46278499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).