(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

C21H24F2N2O2 — CID 42528175

IUPAC(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
SMILESCc1cccc(CN2CCC[C@](O)(CNCc3cc(F)ccc3F)C2=O)c1
InChIInChI=1S/C21H24F2N2O2/c1-15-4-2-5-16(10-15)13-25-9-3-8-21(27,20(25)26)14-24-12-17-11-18(22)6-7-19(17)23/h2,4-7,10-11,24,27H,3,8-9,12-14H2,1H3/t21-/m0/s1
InChIKeyLYGFNXFYSXENSF-NRFANRHFSA-N
MW374.43 g/mol
LogP2.92
Rot. Bonds6

About (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one (PubChem CID 42528175) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
PubChem CID42528175
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
SMILESCc1cccc(CN2CCC[C@](O)(CNCc3cc(F)ccc3F)C2=O)c1
InChIInChI=1S/C21H24F2N2O2/c1-15-4-2-5-16(10-15)13-25-9-3-8-21(27,20(25)26)14-24-12-17-11-18(22)6-7-19(17)23/h2,4-7,10-11,24,27H,3,8-9,12-14H2,1H3/t21-/m0/s1
InChIKeyLYGFNXFYSXENSF-NRFANRHFSA-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

(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(3S)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 42193572
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45251257
(3R)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42122047
2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56746440
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3R)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]piperidin-2-one
CID 25377362
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 95213454
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(3-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310209
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 56756727

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one (CID 42528175) is (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one is Cc1cccc(CN2CCC[C@](O)(CNCc3cc(F)ccc3F)C2=O)c1.
What is the InChIKey of (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one?
The InChIKey is LYGFNXFYSXENSF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-15-4-2-5-16(10-15)13-25-9-3-8-21(27,20(25)26)14-24-12-17-11-18(22)6-7-19(17)23/h2,4-7,10-11,24,27H,3,8-9,12-14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one?
(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)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 (3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 42528175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).