N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C23H21ClF3N3O3 — CID 55758206

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 55758206) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
• PubChem CID: 55758206
• Molecular Formula: C23H21ClF3N3O3
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1cc2c(cc1Cl)OCCCO2
• InChI: InChI=1S/C23H21ClF3N3O3/c1-13-17(14(2)30(29-13)16-6-3-5-15(9-16)23(25,26)27)10-22(31)28-19-12-21-20(11-18(19)24)32-7-4-8-33-21/h3,5-6,9,11-12H,4,7-8,10H2,1-2H3,(H,28,31)
• InChIKey: DVLFORJHOMCZES-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 55758206) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1cc2c(cc1Cl)OCCCO2.

What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The InChIKey is DVLFORJHOMCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-13-17(14(2)30(29-13)16-6-3-5-15(9-16)23(25,26)27)10-22(31)28-19-12-21-20(11-18(19)24)32-7-4-8-33-21/h3,5-6,9,11-12H,4,7-8,10H2,1-2H3,(H,28,31).

What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 479.89 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 55758206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).