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

C39H32F6N12O4 — CID 87356363

IUPAC[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H18F3N5O2.C19H14F3N7O2/c21-20(22,23)19-25-17(26-30-19)15-2-1-3-16(12-15)18(29)28-10-8-27(9-11-28)13-14-4-6-24-7-5-14;20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-7,12H,8-11,13H2;1-5,10H,6-9H2
InChIKeyCVPHTRPNPJZZEN-UHFFFAOYSA-N
MW846.75 g/mol
LogP5.49
Rot. Bonds7

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

[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 87356363) has the molecular formula C39H32F6N12O4 and a molecular weight of 846.75 g/mol. Its IUPAC name is [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID87356363
Molecular FormulaC39H32F6N12O4
Molecular Weight846.75 g/mol
Exact Mass846.26
IUPAC Name[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H18F3N5O2.C19H14F3N7O2/c21-20(22,23)19-25-17(26-30-19)15-2-1-3-16(12-15)18(29)28-10-8-27(9-11-28)13-14-4-6-24-7-5-14;20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-7,12H,8-11,13H2;1-5,10H,6-9H2
InChIKeyCVPHTRPNPJZZEN-UHFFFAOYSA-N
XLogP5.49
TPSA187.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.75
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 87356363) is [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is CVPHTRPNPJZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C19H14F3N7O2/c21-20(22,23)19-25-17(26-30-19)15-2-1-3-16(12-15)18(29)28-10-8-27(9-11-28)13-14-4-6-24-7-5-14;20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-7,12H,8-11,13H2;1-5,10H,6-9H2.
What are the key properties of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 846.75 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 87356363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).