(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one

C16H22F3N3O2 — CID 67530659

IUPAC(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O2/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3/t14-/m0/s1
InChIKeyBHCCYJFHRGJGAH-AWEZNQCLSA-N
MW345.37 g/mol
LogP2.45
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one (PubChem CID 67530659) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one
PubChem CID67530659
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O2/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3/t14-/m0/s1
InChIKeyBHCCYJFHRGJGAH-AWEZNQCLSA-N
XLogP2.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one;dihydrochloride
CID 67530658
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 67530608
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
(2S)-2-amino-3-methyl-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]butan-1-one;dihydrochloride
CID 67529006
(2S)-2-amino-3-methyl-1-[4-(3-methylpyrazin-2-yl)oxypiperidin-1-yl]butan-1-one;dihydrochloride
CID 67528982
1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
4-piperidin-4-yloxy-3-(trifluoromethyl)pyridine;hydrochloride
CID 166104292
6-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]oxypyridine-3-carbonitrile
CID 67530014
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 61155723
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-3-methylbutan-1-one
CID 79011459
tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 121017862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one (CID 67530659) is (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC(Oc2ccncc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The InChIKey is BHCCYJFHRGJGAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-10(2)14(20)15(23)22-7-4-11(5-8-22)24-13-3-6-21-9-12(13)16(17,18)19/h3,6,9-11,14H,4-5,7-8,20H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one has a molecular weight of 345.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-[[3-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 67530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).