2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile

C20H14F3N5O3 — CID 170355117

IUPAC2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CC1
InChIInChI=1S/C20H14F3N5O3/c21-13-9-12(15(22)17(29)16(13)23)19-25-18(26-31-19)20(30)28-7-5-27(6-8-28)14-4-2-1-3-11(14)10-24/h1-4,9,29H,5-8H2
InChIKeyBPGGBZVPHUTIBI-UHFFFAOYSA-N
MW429.36 g/mol
LogP2.69
Rot. Bonds3

About 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 170355117) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID170355117
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CC1
InChIInChI=1S/C20H14F3N5O3/c21-13-9-12(15(22)17(29)16(13)23)19-25-18(26-31-19)20(30)28-7-5-27(6-8-28)14-4-2-1-3-11(14)10-24/h1-4,9,29H,5-8H2
InChIKeyBPGGBZVPHUTIBI-UHFFFAOYSA-N
XLogP2.69
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 170355206
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
CID 170354969
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 71941545
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
2-[4-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456080
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 86949117
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
[5-amino-3-(2-fluorophenyl)-1,2-oxazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 70981197

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile (CID 170355117) is 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CC1.
What is the InChIKey of 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is BPGGBZVPHUTIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-13-9-12(15(22)17(29)16(13)23)19-25-18(26-31-19)20(30)28-7-5-27(6-8-28)14-4-2-1-3-11(14)10-24/h1-4,9,29H,5-8H2.
What are the key properties of 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 429.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 170355117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).