2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine

C23H23F3N4O — CID 11539196

IUPAC2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1ccc(OC(CN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)19-7-9-20(10-8-19)31-21(18-5-2-1-3-6-18)17-29-13-15-30(16-14-29)22-27-11-4-12-28-22/h1-12,21H,13-17H2
InChIKeyKXKNPEDATBADHT-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine

2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine (PubChem CID 11539196) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine
PubChem CID11539196
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1ccc(OC(CN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)19-7-9-20(10-8-19)31-21(18-5-2-1-3-6-18)17-29-13-15-30(16-14-29)22-27-11-4-12-28-22/h1-12,21H,13-17H2
InChIKeyKXKNPEDATBADHT-UHFFFAOYSA-N
XLogP4.44
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine (CID 11539196) is 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine is FC(F)(F)c1ccc(OC(CN2CCN(c3ncccn3)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is KXKNPEDATBADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c24-23(25,26)19-7-9-20(10-8-19)31-21(18-5-2-1-3-6-18)17-29-13-15-30(16-14-29)22-27-11-4-12-28-22/h1-12,21H,13-17H2.
What are the key properties of 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine?
2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 428.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).