(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one

C19H21F2N3O — CID 90654730

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F2N3O/c20-15-1-2-18(21)17(9-15)16-10-19(25)24(12-14(16)11-22)8-5-13-3-6-23-7-4-13/h1-4,6-7,9,14,16H,5,8,10-12,22H2/t14-,16-/m0/s1
InChIKeyWMZXPXIZBXCOTD-HOCLYGCPSA-N
MW345.39 g/mol
LogP2.49
Rot. Bonds5

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one (PubChem CID 90654730) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one
PubChem CID90654730
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F2N3O/c20-15-1-2-18(21)17(9-15)16-10-19(25)24(12-14(16)11-22)8-5-13-3-6-23-7-4-13/h1-4,6-7,9,14,16H,5,8,10-12,22H2/t14-,16-/m0/s1
InChIKeyWMZXPXIZBXCOTD-HOCLYGCPSA-N
XLogP2.49
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one (CID 90654730) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one is NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one?
The InChIKey is WMZXPXIZBXCOTD-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-15-1-2-18(21)17(9-15)16-10-19(25)24(12-14(16)11-22)8-5-13-3-6-23-7-4-13/h1-4,6-7,9,14,16H,5,8,10-12,22H2/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one has a molecular weight of 345.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-pyridin-4-ylethyl)piperidin-2-one is sourced from PubChem (CID 90654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).