[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C26H28F3N3O — CID 42527769

IUPAC[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1ccccc1-c1ncc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C26H28F3N3O/c1-19-5-2-3-8-23(19)24-30-15-21(16-31-24)17-32-11-9-25(18-33,10-12-32)14-20-6-4-7-22(13-20)26(27,28)29/h2-8,13,15-16,33H,9-12,14,17-18H2,1H3
InChIKeyHFBRXSZOTALPJK-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.29
Rot. Bonds6

About [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 42527769) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID42527769
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1ccccc1-c1ncc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C26H28F3N3O/c1-19-5-2-3-8-23(19)24-30-15-21(16-31-24)17-32-11-9-25(18-33,10-12-32)14-20-6-4-7-22(13-20)26(27,28)29/h2-8,13,15-16,33H,9-12,14,17-18H2,1H3
InChIKeyHFBRXSZOTALPJK-UHFFFAOYSA-N
XLogP5.29
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

2-(1-Isobutyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16188423
2-(1-Cyclopentyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16189046
2-(1-Cyclohexyl-4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16190440
(4-Benzyl-1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
CID 16191120
[1-{[2-(3-Methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16191448
2-(1-Cyclohexyl-4-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
CID 16192068
(4-Benzyl-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
CID 16192404
2-(3-Methylphenyl)-2-[[5-methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]ethanol
CID 60167894
1-(4-Fluoro-naphthalen-1-yl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol
CID 15729901
2-(1-(3-Methylbutyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16187370
(3-(3-Chlorobenzyl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
CID 16187379
[1-{[2-(2-Methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16189183

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 42527769) is [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is Cc1ccccc1-c1ncc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is HFBRXSZOTALPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-19-5-2-3-8-23(19)24-30-15-21(16-31-24)17-32-11-9-25(18-33,10-12-32)14-20-6-4-7-22(13-20)26(27,28)29/h2-8,13,15-16,33H,9-12,14,17-18H2,1H3.
What are the key properties of [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 455.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 42527769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).