3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C23H24F3N5O — CID 139724998

IUPAC3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFC(F)(F)c1cccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)c1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)17-4-3-5-18(16-17)30-12-10-29(11-13-30)9-8-21-27-28-22-19-6-1-2-7-20(19)32-15-14-31(21)22/h1-7,16H,8-15H2
InChIKeyCPLCKLOLLICVMO-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 139724998) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID139724998
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFC(F)(F)c1cccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)c1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)17-4-3-5-18(16-17)30-12-10-29(11-13-30)9-8-21-27-28-22-19-6-1-2-7-20(19)32-15-14-31(21)22/h1-7,16H,8-15H2
InChIKeyCPLCKLOLLICVMO-UHFFFAOYSA-N
XLogP3.72
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 139724998) is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3CCOc3ccccc3-4)CC2)c1.
What is the InChIKey of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is CPLCKLOLLICVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)17-4-3-5-18(16-17)30-12-10-29(11-13-30)9-8-21-27-28-22-19-6-1-2-7-20(19)32-15-14-31(21)22/h1-7,16H,8-15H2.
What are the key properties of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 443.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 139724998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).