(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol

C18H28F2N2O2 — CID 100840898

IUPAC(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCC(CN(C)C[C@@H](O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O2/c1-13(23)10-22-7-5-14(6-8-22)11-21(2)12-18(24)15-3-4-16(19)17(20)9-15/h3-4,9,13-14,18,23-24H,5-8,10-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyMLYXPVVKYUHWFN-FZKQIMNGSA-N
MW342.43 g/mol
LogP2.02
Rot. Bonds7

About (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol

(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol (PubChem CID 100840898) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol
PubChem CID100840898
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCC(CN(C)C[C@@H](O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O2/c1-13(23)10-22-7-5-14(6-8-22)11-21(2)12-18(24)15-3-4-16(19)17(20)9-15/h3-4,9,13-14,18,23-24H,5-8,10-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyMLYXPVVKYUHWFN-FZKQIMNGSA-N
XLogP2.02
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 100840896
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-1-(3,4-difluorophenyl)ethanol
CID 110898682
2-[cyclopropylmethyl(methyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 54949329
2-[cyclobutylmethyl(methyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 55125907
2-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-(4-fluorophenyl)ethanol
CID 111490262
1-[4-[[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 86895112
(2R)-1-[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 95318062
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetamide
CID 49438404
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414
2-[cyclopropylmethyl(methyl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 54949285
2-[bis(2-methylpropyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217067
2-[cyclopropylmethyl(methyl)amino]-1-phenylethanol
CID 60971117

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol (CID 100840898) is (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol is C[C@@H](O)CN1CCC(CN(C)C[C@@H](O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is MLYXPVVKYUHWFN-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-13(23)10-22-7-5-14(6-8-22)11-21(2)12-18(24)15-3-4-16(19)17(20)9-15/h3-4,9,13-14,18,23-24H,5-8,10-12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol?
(2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 342.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 100840898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).