3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one

C24H21F3N6O3 — CID 134042471

IUPAC3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)17-5-3-4-16(12-17)22-29-20(36-30-22)13-31-8-10-32(11-9-31)21(34)14-33-15-28-19-7-2-1-6-18(19)23(33)35/h1-7,12,15H,8-11,13-14H2
InChIKeyJAIGGJOTSNOJDQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP2.81
Rot. Bonds5

About 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one

3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 134042471) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
PubChem CID134042471
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)17-5-3-4-16(12-17)22-29-20(36-30-22)13-31-8-10-32(11-9-31)21(34)14-33-15-28-19-7-2-1-6-18(19)23(33)35/h1-7,12,15H,8-11,13-14H2
InChIKeyJAIGGJOTSNOJDQ-UHFFFAOYSA-N
XLogP2.81
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
CID 71784093
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
3-(2-fluorophenoxy)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134042285
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
5-[(4-quinoxalin-2-ylpiperazin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 52555417
3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52694220
(4-fluoro-1-benzothiophen-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 99174359
7-fluoro-3-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 39005053

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one (CID 134042471) is 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is JAIGGJOTSNOJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c25-24(26,27)17-5-3-4-16(12-17)22-29-20(36-30-22)13-31-8-10-32(11-9-31)21(34)14-33-15-28-19-7-2-1-6-18(19)23(33)35/h1-7,12,15H,8-11,13-14H2.
What are the key properties of 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one?
3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 498.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 134042471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).