(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one

C19H20F2N2O3 — CID 16676692

IUPAC(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cccc(CN[C@@H]2CCC(=O)NC2c2cc(F)cc(F)c2)c1O
InChIInChI=1S/C19H20F2N2O3/c1-26-16-4-2-3-11(19(16)25)10-22-15-5-6-17(24)23-18(15)12-7-13(20)9-14(21)8-12/h2-4,7-9,15,18,22,25H,5-6,10H2,1H3,(H,23,24)/t15-,18?/m1/s1
InChIKeyMYBAVOXDCLTNCU-NNJIEVJOSA-N
MW362.38 g/mol
LogP2.79
Rot. Bonds5

About (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one

(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one (PubChem CID 16676692) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
PubChem CID16676692
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
SMILESCOc1cccc(CN[C@@H]2CCC(=O)NC2c2cc(F)cc(F)c2)c1O
InChIInChI=1S/C19H20F2N2O3/c1-26-16-4-2-3-11(19(16)25)10-22-15-5-6-17(24)23-18(15)12-7-13(20)9-14(21)8-12/h2-4,7-9,15,18,22,25H,5-6,10H2,1H3,(H,23,24)/t15-,18?/m1/s1
InChIKeyMYBAVOXDCLTNCU-NNJIEVJOSA-N
XLogP2.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The IUPAC name of (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one (CID 16676692) is (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one.
What is the SMILES notation for (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The canonical SMILES for (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one is COc1cccc(CN[C@@H]2CCC(=O)NC2c2cc(F)cc(F)c2)c1O.
What is the InChIKey of (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
The InChIKey is MYBAVOXDCLTNCU-NNJIEVJOSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-26-16-4-2-3-11(19(16)25)10-22-15-5-6-17(24)23-18(15)12-7-13(20)9-14(21)8-12/h2-4,7-9,15,18,22,25H,5-6,10H2,1H3,(H,23,24)/t15-,18?/m1/s1.
What are the key properties of (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one?
(5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one has a molecular weight of 362.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(3,5-difluorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 16676692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).