(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

C20H28F3N3O2 — CID 91327839

IUPAC(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23/h4-7,12,14,18,24-25H,8-11,13H2,1-3H3/t18-/m0/s1
InChIKeyWMOYRMKAILWSSI-SFHVURJKSA-N
MW399.46 g/mol
LogP3.48
Rot. Bonds8

About (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 91327839) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID91327839
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23/h4-7,12,14,18,24-25H,8-11,13H2,1-3H3/t18-/m0/s1
InChIKeyWMOYRMKAILWSSI-SFHVURJKSA-N
XLogP3.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-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

N*4*-Benzyloxy-N*1*-(1,2-dicarbamoyl-ethyl)-2-isopropyl-succinamide
CID 44307709
2-amino-N-benzyloxy-N-[3-(dimethylamino)propyl]dodecanamide
CID 71591480
2-amino-N-benzyloxy-N-[3-(dimethylamino)propyl]octanamide
CID 71591605
BnO-N(For)bAla(2R-Bu)-Gly(tBu)-NMe2
CID 59902207
1-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-2-carboxamide
CID 71845359
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 24812497
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one
CID 24812498
(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one
CID 57992616
1-((S)-3-amino-5-methylhexanoyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57992657
4-Methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 74322937
3-Amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one
CID 76698520
(2S)-2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 87660600

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 91327839) is (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is WMOYRMKAILWSSI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23/h4-7,12,14,18,24-25H,8-11,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 399.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 91327839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).