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

C19H20F3N3O — CID 90654735

IUPAC(4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O/c20-16-9-18(22)17(21)7-15(16)14-8-19(26)25(11-13(14)10-23)6-3-12-1-4-24-5-2-12/h1-2,4-5,7,9,13-14H,3,6,8,10-11,23H2/t13-,14-/m0/s1
InChIKeyJQBDYKZHPXTXJN-KBPBESRZSA-N
MW363.38 g/mol
LogP2.63
Rot. Bonds5

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

(4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one (PubChem CID 90654735) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
PubChem CID90654735
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name(4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O/c20-16-9-18(22)17(21)7-15(16)14-8-19(26)25(11-13(14)10-23)6-3-12-1-4-24-5-2-12/h1-2,4-5,7,9,13-14H,3,6,8,10-11,23H2/t13-,14-/m0/s1
InChIKeyJQBDYKZHPXTXJN-KBPBESRZSA-N
XLogP2.63
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Daporinad
CID 6914657
(1Z)-5-Fluoro-2-methyl-N-(phenylmethyl)-1-(4-pyridinylmethylene)-1H-indene-3-acetamide hydrochloride (1:1)
CID 6445781
(4R)-1-[(3-methyl-4-pyridinyl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 139953895
N-(2-(Pyridin-2-yl)ethyl)-3-p-menthanecarboxamide
CID 56969824
C3A receptor agonist
CID 44430519
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
N-(3,3-diphenylpropyl)pyridine-3-carboxamide
CID 3530525
Ro 23-7637
CID 129491
Adamantane-1-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 585624
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
CID 935612
2-phenyl-N-(pyridin-4-yl)butanamide
CID 427060
N-(3,3-Diphenyl-propyl)-isonicotinamide
CID 5193384

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one (CID 90654735) is (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one is NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The InChIKey is JQBDYKZHPXTXJN-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20F3N3O/c20-16-9-18(22)17(21)7-15(16)14-8-19(26)25(11-13(14)10-23)6-3-12-1-4-24-5-2-12/h1-2,4-5,7,9,13-14H,3,6,8,10-11,23H2/t13-,14-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one has a molecular weight of 363.38 g/mol, XLogP of 2.63, 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)-1-(2-pyridin-4-ylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 90654735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).