[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C20H22F3N3O2 — CID 71083359

IUPAC[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCC(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H22F3N3O2/c1-2-17(27)14-7-8-18(24-13-14)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13,17,27H,2,9-12H2,1H3
InChIKeyGXSHIMLOKZEJRE-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.51
Rot. Bonds4

About [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 71083359) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID71083359
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCC(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H22F3N3O2/c1-2-17(27)14-7-8-18(24-13-14)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13,17,27H,2,9-12H2,1H3
InChIKeyGXSHIMLOKZEJRE-UHFFFAOYSA-N
XLogP3.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 71083359) is [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CCC(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is GXSHIMLOKZEJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-2-17(27)14-7-8-18(24-13-14)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13,17,27H,2,9-12H2,1H3.
What are the key properties of [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71083359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).