[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C21H18F6N4O2 — CID 135300267

IUPAC[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)(F)F)C4)cc3n2)cc1
InChIInChI=1S/C21H18F6N4O2/c1-33-14-6-4-12(5-7-14)15-9-17(21(25,26)27)31-18(28-15)10-16(29-31)19(32)30-8-2-3-13(11-30)20(22,23)24/h4-7,9-10,13H,2-3,8,11H2,1H3
InChIKeyJETLUCSUSZLPPA-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.84
Rot. Bonds3

About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 135300267) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID135300267
Molecular FormulaC21H18F6N4O2
Molecular Weight472.39 g/mol
Exact Mass472.13
IUPAC Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)(F)F)C4)cc3n2)cc1
InChIInChI=1S/C21H18F6N4O2/c1-33-14-6-4-12(5-7-14)15-9-17(21(25,26)27)31-18(28-15)10-16(29-31)19(32)30-8-2-3-13(11-30)20(22,23)24/h4-7,9-10,13H,2-3,8,11H2,1H3
InChIKeyJETLUCSUSZLPPA-UHFFFAOYSA-N
XLogP4.84
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 135300267) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)(F)F)C4)cc3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is JETLUCSUSZLPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-33-14-6-4-12(5-7-14)15-9-17(21(25,26)27)31-18(28-15)10-16(29-31)19(32)30-8-2-3-13(11-30)20(22,23)24/h4-7,9-10,13H,2-3,8,11H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 472.39 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 135300267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).