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

C21H20F4N4O2 — CID 135300272

IUPAC[3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CF)C4)cc3n2)cc1
InChIInChI=1S/C21H20F4N4O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(23,24)25)29-19(26-16)10-17(27-29)20(30)28-8-2-3-13(11-22)12-28/h4-7,9-10,13H,2-3,8,11-12H2,1H3
InChIKeyONBNNHJTFWLHPB-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.25
Rot. Bonds4

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

[3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135300272) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135300272
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name[3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CF)C4)cc3n2)cc1
InChIInChI=1S/C21H20F4N4O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(23,24)25)29-19(26-16)10-17(27-29)20(30)28-8-2-3-13(11-22)12-28/h4-7,9-10,13H,2-3,8,11-12H2,1H3
InChIKeyONBNNHJTFWLHPB-UHFFFAOYSA-N
XLogP4.25
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135300272) is [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CF)C4)cc3n2)cc1.
What is the InChIKey of [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is ONBNNHJTFWLHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-31-15-6-4-14(5-7-15)16-9-18(21(23,24)25)29-19(26-16)10-17(27-29)20(30)28-8-2-3-13(11-22)12-28/h4-7,9-10,13H,2-3,8,11-12H2,1H3.
What are the key properties of [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 436.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135300272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).