(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one

C18H19F2N3O2 — CID 90654721

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one
SMILESCOc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIInChI=1S/C18H19F2N3O2/c1-25-17-5-3-13(9-22-17)23-10-11(8-21)14(7-18(23)24)15-6-12(19)2-4-16(15)20/h2-6,9,11,14H,7-8,10,21H2,1H3/t11-,14-/m0/s1
InChIKeyNKEXHLNBBIIVHY-FZMZJTMJSA-N
MW347.37 g/mol
LogP2.46
Rot. Bonds4

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one (PubChem CID 90654721) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one
PubChem CID90654721
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one
SMILESCOc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIInChI=1S/C18H19F2N3O2/c1-25-17-5-3-13(9-22-17)23-10-11(8-21)14(7-18(23)24)15-6-12(19)2-4-16(15)20/h2-6,9,11,14H,7-8,10,21H2,1H3/t11-,14-/m0/s1
InChIKeyNKEXHLNBBIIVHY-FZMZJTMJSA-N
XLogP2.46
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one (CID 90654721) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one is COc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one?
The InChIKey is NKEXHLNBBIIVHY-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-25-17-5-3-13(9-22-17)23-10-11(8-21)14(7-18(23)24)15-6-12(19)2-4-16(15)20/h2-6,9,11,14H,7-8,10,21H2,1H3/t11-,14-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(6-methoxy-3-pyridinyl)piperidin-2-one is sourced from PubChem (CID 90654721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).