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

C18H15Br2F2N5O — CID 118471066

IUPAC(3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3cc(Br)cc(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C18H15Br2F2N5O/c1-10-2-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-3-13(19)5-14(20)4-11/h2-5,9,12H,6-8H2,1H3
InChIKeyRFMFZFLZZZGIHE-UHFFFAOYSA-N
MW515.16 g/mol
LogP4.22
Rot. Bonds2

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

(3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118471066) has the molecular formula C18H15Br2F2N5O and a molecular weight of 515.16 g/mol. Its IUPAC name is (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118471066
Molecular FormulaC18H15Br2F2N5O
Molecular Weight515.16 g/mol
Exact Mass512.96
IUPAC Name(3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3cc(Br)cc(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C18H15Br2F2N5O/c1-10-2-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-3-13(19)5-14(20)4-11/h2-5,9,12H,6-8H2,1H3
InChIKeyRFMFZFLZZZGIHE-UHFFFAOYSA-N
XLogP4.22
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.16
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118471066) is (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CN(C(=O)c3cc(Br)cc(Br)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is RFMFZFLZZZGIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2F2N5O/c1-10-2-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-3-13(19)5-14(20)4-11/h2-5,9,12H,6-8H2,1H3.
What are the key properties of (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 515.16 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118471066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).