(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one

C21H24F2N2O2 — CID 42310833

IUPAC(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
SMILESCc1ccccc1CNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C21H24F2N2O2/c1-15-5-2-3-6-17(15)12-24-14-21(27)9-4-10-25(20(21)26)13-16-7-8-18(22)19(23)11-16/h2-3,5-8,11,24,27H,4,9-10,12-14H2,1H3/t21-/m1/s1
InChIKeyADHGZSHTCOHQAM-OAQYLSRUSA-N
MW374.43 g/mol
LogP2.92
Rot. Bonds6

About (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one

(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one (PubChem CID 42310833) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
PubChem CID42310833
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
SMILESCc1ccccc1CNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C21H24F2N2O2/c1-15-5-2-3-6-17(15)12-24-14-21(27)9-4-10-25(20(21)26)13-16-7-8-18(22)19(23)11-16/h2-3,5-8,11,24,27H,4,9-10,12-14H2,1H3/t21-/m1/s1
InChIKeyADHGZSHTCOHQAM-OAQYLSRUSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.92
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
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25493488
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-phenylpropan-2-ylamino)methyl]piperidin-2-one
CID 95200430
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145
(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
(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-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
(3R)-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95502535

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one (CID 42310833) is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one is Cc1ccccc1CNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one?
The InChIKey is ADHGZSHTCOHQAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-15-5-2-3-6-17(15)12-24-14-21(27)9-4-10-25(20(21)26)13-16-7-8-18(22)19(23)11-16/h2-3,5-8,11,24,27H,4,9-10,12-14H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one?
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one has a molecular weight of 374.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 42310833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).