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

C19H15F6N5O — CID 118471127

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H15F6N5O/c1-10-4-15(30-17(28-10)26-9-27-30)12-6-18(21,22)8-29(7-12)16(31)11-2-3-14(20)13(5-11)19(23,24)25/h2-5,9,12H,6-8H2,1H3
InChIKeyXOCYIHORNRFGNM-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.86
Rot. Bonds2

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 118471127) has the molecular formula C19H15F6N5O and a molecular weight of 443.35 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]-[4-fluoro-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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID118471127
Molecular FormulaC19H15F6N5O
Molecular Weight443.35 g/mol
Exact Mass443.12
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H15F6N5O/c1-10-4-15(30-17(28-10)26-9-27-30)12-6-18(21,22)8-29(7-12)16(31)11-2-3-14(20)13(5-11)19(23,24)25/h2-5,9,12H,6-8H2,1H3
InChIKeyXOCYIHORNRFGNM-UHFFFAOYSA-N
XLogP3.86
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.86
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]-[4-fluoro-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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 118471127) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-fluoro-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]-[4-fluoro-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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is Cc1cc(C2CN(C(=O)c3ccc(F)c(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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XOCYIHORNRFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5O/c1-10-4-15(30-17(28-10)26-9-27-30)12-6-18(21,22)8-29(7-12)16(31)11-2-3-14(20)13(5-11)19(23,24)25/h2-5,9,12H,6-8H2,1H3.
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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 443.35 g/mol, XLogP of 3.86, 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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118471127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).