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

C20H17F3N4O2 — CID 71230736

IUPAC(4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)19-24-17(25-29-19)14-6-8-15(9-7-14)18(28)27-12-10-26(11-13-27)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyYROWRZJBWQXKEN-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.72
Rot. Bonds3

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

(4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 71230736) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID71230736
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name(4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)19-24-17(25-29-19)14-6-8-15(9-7-14)18(28)27-12-10-26(11-13-27)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyYROWRZJBWQXKEN-UHFFFAOYSA-N
XLogP3.72
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 71230736) is (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is YROWRZJBWQXKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)19-24-17(25-29-19)14-6-8-15(9-7-14)18(28)27-12-10-26(11-13-27)16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
(4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 402.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 71230736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).