(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C20H28F3N3O2 — CID 90695883

IUPAC(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-6,11,14,17,25H,7-10,12-13,24H2,1-2H3/t17-/m0/s1
InChIKeyIEYKJFVCUJNMCJ-KRWDZBQOSA-N
MW399.46 g/mol
LogP3.61
Rot. Bonds8

About (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 90695883) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID90695883
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-6,11,14,17,25H,7-10,12-13,24H2,1-2H3/t17-/m0/s1
InChIKeyIEYKJFVCUJNMCJ-KRWDZBQOSA-N
XLogP3.61
TPSA67.59 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 ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992642
1-((S)-3-amino-5-methylhexanoyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57992657
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
2-Amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 87660602
3-(2-Methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661754
N-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-N-phenylmethoxyacetamide
CID 88678072
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90748155
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90872640
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 90695883) is (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is IEYKJFVCUJNMCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-6,11,14,17,25H,7-10,12-13,24H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 399.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 90695883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).