[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C18H17ClF3N3O2 — CID 118053649

IUPAC[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3O2/c19-13-4-3-12(11-26)14(10-13)17(27)25-8-6-24(7-9-25)16-15(18(20,21)22)2-1-5-23-16/h1-5,10,26H,6-9,11H2
InChIKeyURQPARPYVHMRDA-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.21
Rot. Bonds3

About [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 118053649) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID118053649
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3O2/c19-13-4-3-12(11-26)14(10-13)17(27)25-8-6-24(7-9-25)16-15(18(20,21)22)2-1-5-23-16/h1-5,10,26H,6-9,11H2
InChIKeyURQPARPYVHMRDA-UHFFFAOYSA-N
XLogP3.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 118053649) is [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is URQPARPYVHMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-13-4-3-12(11-26)14(10-13)17(27)25-8-6-24(7-9-25)16-15(18(20,21)22)2-1-5-23-16/h1-5,10,26H,6-9,11H2.
What are the key properties of [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 399.80 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118053649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).