[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C21H17F3N4O — CID 108736723

IUPAC[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H17F3N4O/c22-16-7-6-15(19(23)20(16)24)21(29)28-10-8-27(9-11-28)18-12-17(25-13-26-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyDMMNVAAUAIGBPM-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.52
Rot. Bonds3

About [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 108736723) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID108736723
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H17F3N4O/c22-16-7-6-15(19(23)20(16)24)21(29)28-10-8-27(9-11-28)18-12-17(25-13-26-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyDMMNVAAUAIGBPM-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516795
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-phenylpyrimidine
CID 35271779
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
(2-fluorophenyl)-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840875
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759625
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692

Frequently Asked Questions

What is the IUPAC name of [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 108736723) is [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is DMMNVAAUAIGBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-16-7-6-15(19(23)20(16)24)21(29)28-10-8-27(9-11-28)18-12-17(25-13-26-18)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 398.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 108736723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).