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

C18H19F3N4O2 — CID 122517044

IUPAC[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)c3cccnc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)15-7-12(9-22)8-16(24-15)27-14-4-2-6-25(11-14)17(26)13-3-1-5-23-10-13/h1,3,5,7-8,10,14H,2,4,6,9,11,22H2/t14-/m0/s1
InChIKeyRWQJLIWMOBYOTI-AWEZNQCLSA-N
MW380.37 g/mol
LogP2.64
Rot. Bonds4

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

[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 122517044) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID122517044
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNCc1cc(O[C@H]2CCCN(C(=O)c3cccnc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)15-7-12(9-22)8-16(24-15)27-14-4-2-6-25(11-14)17(26)13-3-1-5-23-10-13/h1,3,5,7-8,10,14H,2,4,6,9,11,22H2/t14-/m0/s1
InChIKeyRWQJLIWMOBYOTI-AWEZNQCLSA-N
XLogP2.64
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone (CID 122517044) is [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone is NCc1cc(O[C@H]2CCCN(C(=O)c3cccnc3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is RWQJLIWMOBYOTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)15-7-12(9-22)8-16(24-15)27-14-4-2-6-25(11-14)17(26)13-3-1-5-23-10-13/h1,3,5,7-8,10,14H,2,4,6,9,11,22H2/t14-/m0/s1.
What are the key properties of [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone?
[(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 380.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 122517044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).