3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline

C27H24F4N6 — CID 143840082

IUPAC3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
SMILESNc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C27H24F4N6/c28-20-9-7-18(8-10-20)24-23(19-4-3-5-21(32)16-19)25(35-26(34-24)27(29,30)31)37-14-12-36(13-15-37)17-22-6-1-2-11-33-22/h1-11,16H,12-15,17,32H2
InChIKeyVOQLRUPNGQSXAI-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.27
Rot. Bonds5

About 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline

3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline (PubChem CID 143840082) has the molecular formula C27H24F4N6 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
PubChem CID143840082
Molecular FormulaC27H24F4N6
Molecular Weight508.52 g/mol
Exact Mass508.20
IUPAC Name3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
SMILESNc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C27H24F4N6/c28-20-9-7-18(8-10-20)24-23(19-4-3-5-21(32)16-19)25(35-26(34-24)27(29,30)31)37-14-12-36(13-15-37)17-22-6-1-2-11-33-22/h1-11,16H,12-15,17,32H2
InChIKeyVOQLRUPNGQSXAI-UHFFFAOYSA-N
XLogP5.27
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 58089372
[4-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanamine
CID 151664722
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine
CID 58922950
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
1-(pyridin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 171700809
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylazanide
CID 157303748
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
5-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyridazin-4-amine
CID 71850443
2-phenyl-4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 24606712

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline (CID 143840082) is 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline is Nc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline?
The InChIKey is VOQLRUPNGQSXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6/c28-20-9-7-18(8-10-20)24-23(19-4-3-5-21(32)16-19)25(35-26(34-24)27(29,30)31)37-14-12-36(13-15-37)17-22-6-1-2-11-33-22/h1-11,16H,12-15,17,32H2.
What are the key properties of 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline?
3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline has a molecular weight of 508.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline is sourced from PubChem (CID 143840082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).