2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol

C25H28F2N4O — CID 51903451

IUPAC2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
SMILESCc1ccccc1-c1ncc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)cn1
InChIInChI=1S/C25H28F2N4O/c1-18-4-2-3-5-22(18)25-28-13-20(14-29-25)15-30-9-10-31(21(17-30)8-11-32)16-19-6-7-23(26)24(27)12-19/h2-7,12-14,21,32H,8-11,15-17H2,1H3/t21-/m1/s1
InChIKeyYAMUJXLFPWVUJE-OAQYLSRUSA-N
MW438.52 g/mol
LogP3.80
Rot. Bonds7

About 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 51903451) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
PubChem CID51903451
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
SMILESCc1ccccc1-c1ncc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)cn1
InChIInChI=1S/C25H28F2N4O/c1-18-4-2-3-5-22(18)25-28-13-20(14-29-25)15-30-9-10-31(21(17-30)8-11-32)16-19-6-7-23(26)24(27)12-19/h2-7,12-14,21,32H,8-11,15-17H2,1H3/t21-/m1/s1
InChIKeyYAMUJXLFPWVUJE-OAQYLSRUSA-N
XLogP3.80
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45216279
2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
CID 51634332
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperazin-2-yl]ethanol
CID 29209101
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51636669
2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 30673653
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol (CID 51903451) is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol is Cc1ccccc1-c1ncc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)cn1.
What is the InChIKey of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is YAMUJXLFPWVUJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F2N4O/c1-18-4-2-3-5-22(18)25-28-13-20(14-29-25)15-30-9-10-31(21(17-30)8-11-32)16-19-6-7-23(26)24(27)12-19/h2-7,12-14,21,32H,8-11,15-17H2,1H3/t21-/m1/s1.
What are the key properties of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 438.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51903451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).