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

C20H28F3N3O2 — CID 90872640

IUPAC(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)12-18(24-3)19(27)26-10-8-17(9-11-26)25-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-8,14,18,24-25H,9-13H2,1-3H3/t18-/m0/s1
InChIKeyRBUHELYFPXQUKY-SFHVURJKSA-N
MW399.46 g/mol
LogP3.48
Rot. Bonds8

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

(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 90872640) 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-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID90872640
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)12-18(24-3)19(27)26-10-8-17(9-11-26)25-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-8,14,18,24-25H,9-13H2,1-3H3/t18-/m0/s1
InChIKeyRBUHELYFPXQUKY-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'}

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Related Compounds

tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate
CID 91144364
(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 24812502
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351388
N-methyl-N-[1-[(2R)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11669562
4-methyl-2-(methylamino)-1-piperidin-1-ylpentan-1-one
CID 110838084
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405
(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 68986321
2-methyl-1-[4-(methylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119560684
(1R)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 162576270
N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
CID 107769947
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 90872640) is (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(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-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CN[C@@H](CC(C)C)C(=O)N1CC=C(NOCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is RBUHELYFPXQUKY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-14(2)12-18(24-3)19(27)26-10-8-17(9-11-26)25-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-8,14,18,24-25H,9-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(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-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 90872640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).