3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C20H26F2N4O2S — CID 112840494

IUPAC3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1)C(F)F
InChIInChI=1S/C20H26F2N4O2S/c21-20(22)29(27,28)17-9-7-15(8-10-17)13-25-11-4-5-16(14-25)19-24-23-18-6-2-1-3-12-26(18)19/h7-10,16,20H,1-6,11-14H2
InChIKeyXZHNSYBUGKCHKD-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.38
Rot. Bonds5

About 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 112840494) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID112840494
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1)C(F)F
InChIInChI=1S/C20H26F2N4O2S/c21-20(22)29(27,28)17-9-7-15(8-10-17)13-25-11-4-5-16(14-25)19-24-23-18-6-2-1-3-12-26(18)19/h7-10,16,20H,1-6,11-14H2
InChIKeyXZHNSYBUGKCHKD-UHFFFAOYSA-N
XLogP3.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 112840494) is 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1)C(F)F.
What is the InChIKey of 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is XZHNSYBUGKCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c21-20(22)29(27,28)17-9-7-15(8-10-17)13-25-11-4-5-16(14-25)19-24-23-18-6-2-1-3-12-26(18)19/h7-10,16,20H,1-6,11-14H2.
What are the key properties of 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 424.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 112840494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).