3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C20H28F3N3O2 — CID 91086487

IUPAC3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)CNCCC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23/h3-5,7,12,15,24-25H,6,8-11,13-14H2,1-2H3
InChIKeyAYGWIBMKDLRDDI-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.48
Rot. Bonds9

About 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 91086487) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID91086487
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)CNCCC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23/h3-5,7,12,15,24-25H,6,8-11,13-14H2,1-2H3
InChIKeyAYGWIBMKDLRDDI-UHFFFAOYSA-N
XLogP3.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-(2-Methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661754
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 90754322
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-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90874551
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372
N-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,6-tetrahydropyridin-4-amine
CID 90942447
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90971763
(2S)-2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90988977

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 91086487) is 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(C)CNCCC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is AYGWIBMKDLRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23/h3-5,7,12,15,24-25H,6,8-11,13-14H2,1-2H3.
What are the key properties of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 399.46 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 91086487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).