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

C22H16F6N4O — CID 46082093

IUPAC[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H16F6N4O/c23-16-12-18(25)17(24)11-15(16)20(33)31-6-8-32(9-7-31)21-29-5-4-19(30-21)13-2-1-3-14(10-13)22(26,27)28/h1-5,10-12H,6-9H2
InChIKeySKPFDNNJJFINTO-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.54
Rot. Bonds3

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

[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 46082093) has the molecular formula C22H16F6N4O and a molecular weight of 466.39 g/mol. Its IUPAC name is [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
PubChem CID46082093
Molecular FormulaC22H16F6N4O
Molecular Weight466.39 g/mol
Exact Mass466.12
IUPAC Name[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H16F6N4O/c23-16-12-18(25)17(24)11-15(16)20(33)31-6-8-32(9-7-31)21-29-5-4-19(30-21)13-2-1-3-14(10-13)22(26,27)28/h1-5,10-12H,6-9H2
InChIKeySKPFDNNJJFINTO-UHFFFAOYSA-N
XLogP4.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082092
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081681
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082241
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone (CID 46082093) is [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)cc1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The InChIKey is SKPFDNNJJFINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O/c23-16-12-18(25)17(24)11-15(16)20(33)31-6-8-32(9-7-31)21-29-5-4-19(30-21)13-2-1-3-14(10-13)22(26,27)28/h1-5,10-12H,6-9H2.
What are the key properties of [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone?
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 466.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 46082093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).