(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one

C20H21F3N2O2 — CID 42244126

IUPAC(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCc1cccc(F)c1
InChIInChI=1S/C20H21F3N2O2/c21-16-4-1-3-14(9-16)11-24-13-20(27)7-2-8-25(19(20)26)12-15-5-6-17(22)18(23)10-15/h1,3-6,9-10,24,27H,2,7-8,11-13H2/t20-/m0/s1
InChIKeyCIFHMLAETXRYAA-FQEVSTJZSA-N
MW378.39 g/mol
LogP2.75
Rot. Bonds6

About (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one

(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one (PubChem CID 42244126) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
PubChem CID42244126
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCc1cccc(F)c1
InChIInChI=1S/C20H21F3N2O2/c21-16-4-1-3-14(9-16)11-24-13-20(27)7-2-8-25(19(20)26)12-15-5-6-17(22)18(23)10-15/h1,3-6,9-10,24,27H,2,7-8,11-13H2/t20-/m0/s1
InChIKeyCIFHMLAETXRYAA-FQEVSTJZSA-N
XLogP2.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42528175
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3R)-1-(cyclobutylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42460789
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(3R)-1-(cyclohexylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 26397324

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one (CID 42244126) is (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCc1cccc(F)c1.
What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The InChIKey is CIFHMLAETXRYAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-16-4-1-3-14(9-16)11-24-13-20(27)7-2-8-25(19(20)26)12-15-5-6-17(22)18(23)10-15/h1,3-6,9-10,24,27H,2,7-8,11-13H2/t20-/m0/s1.
What are the key properties of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one has a molecular weight of 378.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 42244126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).