[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H21F3N4O2 — CID 59766814

IUPAC[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H21F3N4O2/c1-20(2,30)8-7-15-13-25-19(26-14-15)28-11-9-27(10-12-28)18(29)16-5-3-4-6-17(16)21(22,23)24/h3-6,13-14,30H,9-12H2,1-2H3
InChIKeyJHTRMZWMUGGERJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.58
Rot. Bonds2

About [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 59766814) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID59766814
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H21F3N4O2/c1-20(2,30)8-7-15-13-25-19(26-14-15)28-11-9-27(10-12-28)18(29)16-5-3-4-6-17(16)21(22,23)24/h3-6,13-14,30H,9-12H2,1-2H3
InChIKeyJHTRMZWMUGGERJ-UHFFFAOYSA-N
XLogP2.58
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766793
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46093497
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766780
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 25284890
[4-(4-propan-2-yloxypyrimidin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 22617926
[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174557478

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 59766814) is [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CC(C)(O)C#Cc1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is JHTRMZWMUGGERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-20(2,30)8-7-15-13-25-19(26-14-15)28-11-9-27(10-12-28)18(29)16-5-3-4-6-17(16)21(22,23)24/h3-6,13-14,30H,9-12H2,1-2H3.
What are the key properties of [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 418.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59766814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).