2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C19H11F3N4O3 — CID 170355161

IUPAC2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C(=O)c1noc(-c3cc(F)c(F)c(O)c3F)n1)C2
InChIInChI=1S/C19H11F3N4O3/c20-13-6-12(14(21)16(27)15(13)22)18-24-17(25-29-18)19(28)26-4-3-10-5-9(7-23)1-2-11(10)8-26/h1-2,5-6,27H,3-4,8H2
InChIKeyPNXUKMSHOZWARF-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.93
Rot. Bonds2

About 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 170355161) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID170355161
Molecular FormulaC19H11F3N4O3
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C(=O)c1noc(-c3cc(F)c(F)c(O)c3F)n1)C2
InChIInChI=1S/C19H11F3N4O3/c20-13-6-12(14(21)16(27)15(13)22)18-24-17(25-29-18)19(28)26-4-3-10-5-9(7-23)1-2-11(10)8-26/h1-2,5-6,27H,3-4,8H2
InChIKeyPNXUKMSHOZWARF-UHFFFAOYSA-N
XLogP2.93
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 170355117
[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 170355206
6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167915463
3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile
CID 157015896
2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 146111491
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 138666219
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 58778089
6-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680070
2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 167824767
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 170355161) is 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is N#Cc1ccc2c(c1)CCN(C(=O)c1noc(-c3cc(F)c(F)c(O)c3F)n1)C2.
What is the InChIKey of 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is PNXUKMSHOZWARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-13-6-12(14(21)16(27)15(13)22)18-24-17(25-29-18)19(28)26-4-3-10-5-9(7-23)1-2-11(10)8-26/h1-2,5-6,27H,3-4,8H2.
What are the key properties of 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 400.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 170355161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).