1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one

C16H22F3N3O2 — CID 122536431

IUPAC1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](Oc2cc(CN)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H22F3N3O2/c1-10(2)15(23)22-5-3-4-12(9-22)24-14-7-11(8-20)6-13(21-14)16(17,18)19/h6-7,10,12H,3-5,8-9,20H2,1-2H3/t12-/m0/s1
InChIKeyXAOMFUPJQYNDEG-LBPRGKRZSA-N
MW345.37 g/mol
LogP2.58
Rot. Bonds4

About 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 122536431) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID122536431
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](Oc2cc(CN)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H22F3N3O2/c1-10(2)15(23)22-5-3-4-12(9-22)24-14-7-11(8-20)6-13(21-14)16(17,18)19/h6-7,10,12H,3-5,8-9,20H2,1-2H3/t12-/m0/s1
InChIKeyXAOMFUPJQYNDEG-LBPRGKRZSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one (CID 122536431) is 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H](Oc2cc(CN)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is XAOMFUPJQYNDEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-10(2)15(23)22-5-3-4-12(9-22)24-14-7-11(8-20)6-13(21-14)16(17,18)19/h6-7,10,12H,3-5,8-9,20H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 345.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).