3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C21H27F3N4 — CID 5028538

IUPAC3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C21H27F3N4/c22-21(23,24)16-7-9-17(10-8-16)28-20-18(6-2-3-12-25-20)19(26-28)11-15-27-13-4-1-5-14-27/h7-10,25H,1-6,11-15H2
InChIKeyCGWACEICJHQYPR-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.67
Rot. Bonds4

About 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5028538) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5028538
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C21H27F3N4/c22-21(23,24)16-7-9-17(10-8-16)28-20-18(6-2-3-12-25-20)19(26-28)11-15-27-13-4-1-5-14-27/h7-10,25H,1-6,11-15H2
InChIKeyCGWACEICJHQYPR-UHFFFAOYSA-N
XLogP4.67
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5028538) is 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is FC(F)(F)c1ccc(-n2nc(CCN3CCCCC3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is CGWACEICJHQYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4/c22-21(23,24)16-7-9-17(10-8-16)28-20-18(6-2-3-12-25-20)19(26-28)11-15-27-13-4-1-5-14-27/h7-10,25H,1-6,11-15H2.
What are the key properties of 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 392.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).