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

C18H18BrF2N5 — CID 118471362

IUPAC7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3cc(F)c(F)c(Br)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H18BrF2N5/c1-11-5-16(26-18(24-11)22-10-23-26)13-3-2-4-25(9-13)8-12-6-14(19)17(21)15(20)7-12/h5-7,10,13H,2-4,8-9H2,1H3
InChIKeyWFZJBTIZLLTHCT-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.85
Rot. Bonds3

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

7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471362) has the molecular formula C18H18BrF2N5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118471362
Molecular FormulaC18H18BrF2N5
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3cc(F)c(F)c(Br)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H18BrF2N5/c1-11-5-16(26-18(24-11)22-10-23-26)13-3-2-4-25(9-13)8-12-6-14(19)17(21)15(20)7-12/h5-7,10,13H,2-4,8-9H2,1H3
InChIKeyWFZJBTIZLLTHCT-UHFFFAOYSA-N
XLogP3.85
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471362) is 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3cc(F)c(F)c(Br)c3)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WFZJBTIZLLTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5/c1-11-5-16(26-18(24-11)22-10-23-26)13-3-2-4-25(9-13)8-12-6-14(19)17(21)15(20)7-12/h5-7,10,13H,2-4,8-9H2,1H3.
What are the key properties of 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 422.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-bromo-4,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).