[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C44H34F6N12O4 — CID 159359311

IUPAC[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H19F3N6O2.C20H15F3N6O2/c25-24(26,27)22-30-20(31-35-22)17-7-4-8-18(15-17)21(34)32-11-13-33(14-12-32)23-28-10-9-19(29-23)16-5-2-1-3-6-16;21-20(22,23)19-26-16(27-31-19)13-3-1-4-14(11-13)18(30)29-9-7-28(8-10-29)17-15(12-24)5-2-6-25-17/h1-10,15H,11-14H2;1-6,11H,7-10H2
InChIKeyLIIDSIUXGDMASL-UHFFFAOYSA-N
MW908.82 g/mol
LogP7.16
Rot. Bonds7

About [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 159359311) has the molecular formula C44H34F6N12O4 and a molecular weight of 908.82 g/mol. Its IUPAC name is [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID159359311
Molecular FormulaC44H34F6N12O4
Molecular Weight908.82 g/mol
Exact Mass908.27
IUPAC Name[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H19F3N6O2.C20H15F3N6O2/c25-24(26,27)22-30-20(31-35-22)17-7-4-8-18(15-17)21(34)32-11-13-33(14-12-32)23-28-10-9-19(29-23)16-5-2-1-3-6-16;21-20(22,23)19-26-16(27-31-19)13-3-1-4-14(11-13)18(30)29-9-7-28(8-10-29)17-15(12-24)5-2-6-25-17/h1-10,15H,11-14H2;1-6,11H,7-10H2
InChIKeyLIIDSIUXGDMASL-UHFFFAOYSA-N
XLogP7.16
TPSA187.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.82
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(4-Pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523981
6-[4-[3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 44523982
2-[5-[6-[5-[[(4R)-4-(4-fluorophenyl)-2-imino-5-oxo-4-(4,4,4-trifluorobutyl)imidazolidin-1-yl]methyl]-2-(trifluoromethyl)benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-pyridyl]acetonitrile
CID 145998570
3-[4-[3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 53327677
6-(2-Methyl-4-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperazin-1-yl)nicotinonitrile
CID 53327769
6-(3-Methyl-4-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperazin-1-yl)nicotinonitrile
CID 53327770
6-(3,5-Dimethyl-4-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperazin-1-yl)nicotinonitrile
CID 53327787
6-[2,6-Dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 53327789
6-((3-Methyl-4-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperazin-1-yl)methyl)nicotinonitrile
CID 53327808
6-(1-(3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperidin-4-yl)nicotinonitrile
CID 53327812
6-(2,2-Dimethyl-4-(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoyl)piperazin-1-yl)nicotinonitrile
CID 53327833
6-[3,3-Dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 53327835

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 159359311) is [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2nccc(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is LIIDSIUXGDMASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2.C20H15F3N6O2/c25-24(26,27)22-30-20(31-35-22)17-7-4-8-18(15-17)21(34)32-11-13-33(14-12-32)23-28-10-9-19(29-23)16-5-2-1-3-6-16;21-20(22,23)19-26-16(27-31-19)13-3-1-4-14(11-13)18(30)29-9-7-28(8-10-29)17-15(12-24)5-2-6-25-17/h1-10,15H,11-14H2;1-6,11H,7-10H2.
What are the key properties of [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 908.82 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159359311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).