[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

C20H22F3N3O3 — CID 122517047

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCc1cc(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)17-7-14(10-24)8-18(25-17)29-16-5-1-4-15(9-16)19(28)26-6-2-3-13(11-26)12-27/h1,4-5,7-9,13,27H,2-3,6,10-12,24H2/t13-/m0/s1
InChIKeyDSCANMLSGUKITO-ZDUSSCGKSA-N
MW409.41 g/mol
LogP3.20
Rot. Bonds5

About [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 122517047) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID122517047
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCc1cc(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)17-7-14(10-24)8-18(25-17)29-16-5-1-4-15(9-16)19(28)26-6-2-3-13(11-26)12-27/h1,4-5,7-9,13,27H,2-3,6,10-12,24H2/t13-/m0/s1
InChIKeyDSCANMLSGUKITO-ZDUSSCGKSA-N
XLogP3.20
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 122517047) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is NCc1cc(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is DSCANMLSGUKITO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)17-7-14(10-24)8-18(25-17)29-16-5-1-4-15(9-16)19(28)26-6-2-3-13(11-26)12-27/h1,4-5,7-9,13,27H,2-3,6,10-12,24H2/t13-/m0/s1.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 409.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122517047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).