3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C20H27F2N5O — CID 120826021

IUPAC3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c(OC(F)F)cc1C
InChIInChI=1S/C20H27F2N5O/c1-13-9-16(17(10-14(13)2)28-20(21)22)12-26-6-3-15(4-7-26)19-25-24-18-11-23-5-8-27(18)19/h9-10,15,20,23H,3-8,11-12H2,1-2H3
InChIKeyRLXSRFJLYRFPIC-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.98
Rot. Bonds5

About 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 120826021) has the molecular formula C20H27F2N5O and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID120826021
Molecular FormulaC20H27F2N5O
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c(OC(F)F)cc1C
InChIInChI=1S/C20H27F2N5O/c1-13-9-16(17(10-14(13)2)28-20(21)22)12-26-6-3-15(4-7-26)19-25-24-18-11-23-5-8-27(18)19/h9-10,15,20,23H,3-8,11-12H2,1-2H3
InChIKeyRLXSRFJLYRFPIC-UHFFFAOYSA-N
XLogP2.98
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 120826021) is 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c(OC(F)F)cc1C.
What is the InChIKey of 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is RLXSRFJLYRFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O/c1-13-9-16(17(10-14(13)2)28-20(21)22)12-26-6-3-15(4-7-26)19-25-24-18-11-23-5-8-27(18)19/h9-10,15,20,23H,3-8,11-12H2,1-2H3.
What are the key properties of 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 391.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 120826021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).