[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H23F3N4O3 — CID 56653091

IUPAC[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)ncn1
InChIInChI=1S/C20H23F3N4O3/c1-13(2)11-30-18-10-17(24-12-25-18)26-5-7-27(8-6-26)19(29)15-4-3-14(9-16(15)28)20(21,22)23/h3-4,9-10,12-13,28H,5-8,11H2,1-2H3
InChIKeyFTJDZWCNHTZVPU-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.20
Rot. Bonds5

About [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56653091) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56653091
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)ncn1
InChIInChI=1S/C20H23F3N4O3/c1-13(2)11-30-18-10-17(24-12-25-18)26-5-7-27(8-6-26)19(29)15-4-3-14(9-16(15)28)20(21,22)23/h3-4,9-10,12-13,28H,5-8,11H2,1-2H3
InChIKeyFTJDZWCNHTZVPU-UHFFFAOYSA-N
XLogP3.20
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methyl-5-phenylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56650707
4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 56654151
2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66747786
tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 66747782
tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 56640791
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 56653805
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86782462
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 38583412
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56653804

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56653091) is [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)ncn1.
What is the InChIKey of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FTJDZWCNHTZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-13(2)11-30-18-10-17(24-12-25-18)26-5-7-27(8-6-26)19(29)15-4-3-14(9-16(15)28)20(21,22)23/h3-4,9-10,12-13,28H,5-8,11H2,1-2H3.
What are the key properties of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 424.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56653091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).