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

C19H16F5N5O — CID 118471007

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H16F5N5O/c1-11-5-15(29-17(27-11)25-10-26-29)13-7-18(20,21)9-28(8-13)16(30)12-3-2-4-14(6-12)19(22,23)24/h2-6,10,13H,7-9H2,1H3
InChIKeyZIXHREMFFLIQMC-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.72
Rot. Bonds2

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 118471007) has the molecular formula C19H16F5N5O and a molecular weight of 425.36 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID118471007
Molecular FormulaC19H16F5N5O
Molecular Weight425.36 g/mol
Exact Mass425.13
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H16F5N5O/c1-11-5-15(29-17(27-11)25-10-26-29)13-7-18(20,21)9-28(8-13)16(30)12-3-2-4-14(6-12)19(22,23)24/h2-6,10,13H,7-9H2,1H3
InChIKeyZIXHREMFFLIQMC-UHFFFAOYSA-N
XLogP3.72
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 118471007) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1cc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZIXHREMFFLIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O/c1-11-5-15(29-17(27-11)25-10-26-29)13-7-18(20,21)9-28(8-13)16(30)12-3-2-4-14(6-12)19(22,23)24/h2-6,10,13H,7-9H2,1H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 425.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).