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

C21H29F2N3O3 — CID 25493488

IUPAC(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCC(=O)N1CCC(CNC[C@@]2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C21H29F2N3O3/c1-15(27)25-9-5-16(6-10-25)12-24-14-21(29)7-2-8-26(20(21)28)13-17-3-4-18(22)19(23)11-17/h3-4,11,16,24,29H,2,5-10,12-14H2,1H3/t21-/m0/s1
InChIKeyMGGUPDHEAIIGAP-NRFANRHFSA-N
MW409.48 g/mol
LogP1.67
Rot. Bonds6

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

(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 25493488) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID25493488
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCC(=O)N1CCC(CNC[C@@]2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C21H29F2N3O3/c1-15(27)25-9-5-16(6-10-25)12-24-14-21(29)7-2-8-26(20(21)28)13-17-3-4-18(22)19(23)11-17/h3-4,11,16,24,29H,2,5-10,12-14H2,1H3/t21-/m0/s1
InChIKeyMGGUPDHEAIIGAP-NRFANRHFSA-N
XLogP1.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one with MolForge

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Related Compounds

(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(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
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(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
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 45197923
(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-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
CID 95222588

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 25493488) is (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is CC(=O)N1CCC(CNC[C@@]2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)CC1.
What is the InChIKey of (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is MGGUPDHEAIIGAP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-15(27)25-9-5-16(6-10-25)12-24-14-21(29)7-2-8-26(20(21)28)13-17-3-4-18(22)19(23)11-17/h3-4,11,16,24,29H,2,5-10,12-14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 409.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 25493488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).