(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C21H24F3N5O2 — CID 46950426

IUPAC(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C21H24F3N5O2/c1-12-11-15(20(2,3)4)31-16(12)17(30)28-9-6-13(7-10-28)14-5-8-25-19-26-18(21(22,23)24)27-29(14)19/h5,8,11,13H,6-7,9-10H2,1-4H3
InChIKeyFHMSUGVBKQLYMZ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.36
Rot. Bonds2

About (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 46950426) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID46950426
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C21H24F3N5O2/c1-12-11-15(20(2,3)4)31-16(12)17(30)28-9-6-13(7-10-28)14-5-8-25-19-26-18(21(22,23)24)27-29(14)19/h5,8,11,13H,6-7,9-10H2,1-4H3
InChIKeyFHMSUGVBKQLYMZ-UHFFFAOYSA-N
XLogP4.36
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

1H-pyrazol-5-yl-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 95797653
(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 46950428
1-[1-oxo-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-2-yl]pyrrolidin-2-one
CID 16669536
3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
CID 46950424
3-(2-propan-2-ylimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
CID 95797657
2-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]methyl]acetamide
CID 98065966
7-piperidin-3-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
CID 46737117
2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 110214093
[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 126797647
[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110118556
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118167202
[4-(5-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-(4-chlorophenyl)methanone
CID 100830572

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 46950426) is (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is Cc1cc(C(C)(C)C)oc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1.
What is the InChIKey of (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is FHMSUGVBKQLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-12-11-15(20(2,3)4)31-16(12)17(30)28-9-6-13(7-10-28)14-5-8-25-19-26-18(21(22,23)24)27-29(14)19/h5,8,11,13H,6-7,9-10H2,1-4H3.
What are the key properties of (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 435.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46950426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).