[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C28H22F4N4O2 — CID 46081990

IUPAC[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C28H22F4N4O2/c29-22-17-20(16-21(18-22)28(30,31)32)26(37)35-12-14-36(15-13-35)27-33-11-10-25(34-27)19-6-8-24(9-7-19)38-23-4-2-1-3-5-23/h1-11,16-18H,12-15H2
InChIKeyLKQJSMISRQPAJB-UHFFFAOYSA-N
MW522.50 g/mol
LogP6.06
Rot. Bonds5

About [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46081990) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46081990
Molecular FormulaC28H22F4N4O2
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C28H22F4N4O2/c29-22-17-20(16-21(18-22)28(30,31)32)26(37)35-12-14-36(15-13-35)27-33-11-10-25(34-27)19-6-8-24(9-7-19)38-23-4-2-1-3-5-23/h1-11,16-18H,12-15H2
InChIKeyLKQJSMISRQPAJB-UHFFFAOYSA-N
XLogP6.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081731
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082092
1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
CID 46082185
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081681
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 77090822

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46081990) is [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LKQJSMISRQPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2/c29-22-17-20(16-21(18-22)28(30,31)32)26(37)35-12-14-36(15-13-35)27-33-11-10-25(34-27)19-6-8-24(9-7-19)38-23-4-2-1-3-5-23/h1-11,16-18H,12-15H2.
What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 522.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46081990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).