5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C20H22F3N5 — CID 118471714

IUPAC5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(C(F)(F)F)cc3C)C2)n2ncnc2n1
InChIInChI=1S/C20H22F3N5/c1-13-8-17(20(21,22)23)6-5-15(13)10-27-7-3-4-16(11-27)18-9-14(2)26-19-24-12-25-28(18)19/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
InChIKeyZZCOEXFIUTYPTL-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.14
Rot. Bonds3

About 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471714) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118471714
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(C(F)(F)F)cc3C)C2)n2ncnc2n1
InChIInChI=1S/C20H22F3N5/c1-13-8-17(20(21,22)23)6-5-15(13)10-27-7-3-4-16(11-27)18-9-14(2)26-19-24-12-25-28(18)19/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
InChIKeyZZCOEXFIUTYPTL-UHFFFAOYSA-N
XLogP4.14
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471714) is 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3ccc(C(F)(F)F)cc3C)C2)n2ncnc2n1.
What is the InChIKey of 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZZCOEXFIUTYPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-13-8-17(20(21,22)23)6-5-15(13)10-27-7-3-4-16(11-27)18-9-14(2)26-19-24-12-25-28(18)19/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3.
What are the key properties of 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).