(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C19H16F3N5O2 — CID 44523981

IUPAC(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)18-24-16(25-29-18)13-2-1-3-14(12-13)17(28)27-10-8-26(9-11-27)15-4-6-23-7-5-15/h1-7,12H,8-11H2
InChIKeyBXKVUVVMOXGNFD-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.11
Rot. Bonds3

About (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 44523981) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID44523981
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)18-24-16(25-29-18)13-2-1-3-14(12-13)17(28)27-10-8-26(9-11-27)15-4-6-23-7-5-15/h1-7,12H,8-11H2
InChIKeyBXKVUVVMOXGNFD-UHFFFAOYSA-N
XLogP3.11
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 44523981) is (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is BXKVUVVMOXGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)18-24-16(25-29-18)13-2-1-3-14(12-13)17(28)27-10-8-26(9-11-27)15-4-6-23-7-5-15/h1-7,12H,8-11H2.
What are the key properties of (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
(4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 403.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 44523981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).