2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C21H20Cl2F3N3O3 — CID 167825411

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20Cl2F3N3O3/c22-15-8-13(9-17-19(15)32-7-1-6-31-17)10-18(30)28-2-4-29(5-3-28)20-16(23)11-14(12-27-20)21(24,25)26/h8-9,11-12H,1-7,10H2
InChIKeyNFEPWBDBFONMRA-UHFFFAOYSA-N
MW490.31 g/mol
LogP4.46
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 167825411) has the molecular formula C21H20Cl2F3N3O3 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID167825411
Molecular FormulaC21H20Cl2F3N3O3
Molecular Weight490.31 g/mol
Exact Mass489.08
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20Cl2F3N3O3/c22-15-8-13(9-17-19(15)32-7-1-6-31-17)10-18(30)28-2-4-29(5-3-28)20-16(23)11-14(12-27-20)21(24,25)26/h8-9,11-12H,1-7,10H2
InChIKeyNFEPWBDBFONMRA-UHFFFAOYSA-N
XLogP4.46
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 167825411) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is NFEPWBDBFONMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O3/c22-15-8-13(9-17-19(15)32-7-1-6-31-17)10-18(30)28-2-4-29(5-3-28)20-16(23)11-14(12-27-20)21(24,25)26/h8-9,11-12H,1-7,10H2.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 490.31 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167825411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).