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

C18H18F3N3O2 — CID 71083396

IUPAC[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(CO)cn2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)17(26)24-9-7-23(8-10-24)16-6-5-13(12-25)11-22-16/h1-6,11,25H,7-10,12H2
InChIKeyCBHSMXVCPUOFOM-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.56
Rot. Bonds3

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

[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 71083396) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID71083396
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(CO)cn2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)17(26)24-9-7-23(8-10-24)16-6-5-13(12-25)11-22-16/h1-6,11,25H,7-10,12H2
InChIKeyCBHSMXVCPUOFOM-UHFFFAOYSA-N
XLogP2.56
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]propanamide
CID 11488539
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766780
[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766
(5R)-5-(fluoromethyl)-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 24996733
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
CID 11328730
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 141143818
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829

Frequently Asked Questions

What is the IUPAC name of [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 71083396) is [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(CO)cn2)CC1.
What is the InChIKey of [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is CBHSMXVCPUOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)17(26)24-9-7-23(8-10-24)16-6-5-13(12-25)11-22-16/h1-6,11,25H,7-10,12H2.
What are the key properties of [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 365.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71083396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).