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

C20H22F3N3O3 — CID 122516806

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCc1cc(Oc2cccc(C(=O)N3CCC(CO)CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)17-8-14(11-24)9-18(25-17)29-16-3-1-2-15(10-16)19(28)26-6-4-13(12-27)5-7-26/h1-3,8-10,13,27H,4-7,11-12,24H2
InChIKeyPZDIIXNDZVEGDX-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.20
Rot. Bonds5

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

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 122516806) 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]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID122516806
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCc1cc(Oc2cccc(C(=O)N3CCC(CO)CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)17-8-14(11-24)9-18(25-17)29-16-3-1-2-15(10-16)19(28)26-6-4-13(12-27)5-7-26/h1-3,8-10,13,27H,4-7,11-12,24H2
InChIKeyPZDIIXNDZVEGDX-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 122516806) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is NCc1cc(Oc2cccc(C(=O)N3CCC(CO)CC3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is PZDIIXNDZVEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)17-8-14(11-24)9-18(25-17)29-16-3-1-2-15(10-16)19(28)26-6-4-13(12-27)5-7-26/h1-3,8-10,13,27H,4-7,11-12,24H2.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[4-(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]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122516806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).