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

C19H16F5N5O2 — CID 118471023

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3cccc(OC(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H16F5N5O2/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)31-19(22,23)24/h2-6,10,13H,7-9H2,1H3
InChIKeyQMXOUHSGUNNTNJ-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.60
Rot. Bonds3

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 118471023) has the molecular formula C19H16F5N5O2 and a molecular weight of 441.36 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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methanone
PubChem CID118471023
Molecular FormulaC19H16F5N5O2
Molecular Weight441.36 g/mol
Exact Mass441.12
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(C2CN(C(=O)c3cccc(OC(F)(F)F)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C19H16F5N5O2/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)31-19(22,23)24/h2-6,10,13H,7-9H2,1H3
InChIKeyQMXOUHSGUNNTNJ-UHFFFAOYSA-N
XLogP3.60
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methanone (CID 118471023) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methanone is Cc1cc(C2CN(C(=O)c3cccc(OC(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-(trifluoromethoxy)phenyl]methanone?
The InChIKey is QMXOUHSGUNNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O2/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)31-19(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-(trifluoromethoxy)phenyl]methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 441.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 118471023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).