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

C20H23F2N5 — CID 160958612

IUPAC7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(C(C)(F)F)cc3)C2)n2ncnc2n1
InChIInChI=1S/C20H23F2N5/c1-14-10-18(27-19(25-14)23-13-24-27)16-4-3-9-26(12-16)11-15-5-7-17(8-6-15)20(2,21)22/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3
InChIKeySWSKQWSYWRJDOC-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.92
Rot. Bonds4

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

7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 160958612) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID160958612
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC Name7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(C(C)(F)F)cc3)C2)n2ncnc2n1
InChIInChI=1S/C20H23F2N5/c1-14-10-18(27-19(25-14)23-13-24-27)16-4-3-9-26(12-16)11-15-5-7-17(8-6-15)20(2,21)22/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3
InChIKeySWSKQWSYWRJDOC-UHFFFAOYSA-N
XLogP3.92
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118479679
7-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471737
5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471149
7-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471194
7-[1-[[4-(2-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471363
5-methyl-7-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471548
7-[1-[(1-ethylindol-6-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471481
7-[1-[(4-ethyl-2-methylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162112785
7-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472513
7-[1-[[3-(4-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471119
7-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472341
7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471112

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 160958612) is 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3ccc(C(C)(F)F)cc3)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SWSKQWSYWRJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5/c1-14-10-18(27-19(25-14)23-13-24-27)16-4-3-9-26(12-16)11-15-5-7-17(8-6-15)20(2,21)22/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3.
What are the key properties of 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 371.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 160958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).