N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide

C22H22ClF3N2O3 — CID 60568133

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide (PubChem CID 60568133) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
• PubChem CID: 60568133
• Molecular Formula: C22H22ClF3N2O3
• Molecular Weight: 454.88 g/mol
• Exact Mass: 454.13
• IUPAC Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
• SMILES: CC(c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc2c(cc1Cl)OCCO2)C1CC1
• InChI: InChI=1S/C22H22ClF3N2O3/c1-13(14-3-2-4-15(9-14)22(24,25)26)28(16-5-6-16)12-21(29)27-18-11-20-19(10-17(18)23)30-7-8-31-20/h2-4,9-11,13,16H,5-8,12H2,1H3,(H,27,29)
• InChIKey: SDFVESNDFIAQQV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide (CID 60568133) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide.

What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide is CC(c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc2c(cc1Cl)OCCO2)C1CC1.

What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The InChIKey is SDFVESNDFIAQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3/c1-13(14-3-2-4-15(9-14)22(24,25)26)28(16-5-6-16)12-21(29)27-18-11-20-19(10-17(18)23)30-7-8-31-20/h2-4,9-11,13,16H,5-8,12H2,1H3,(H,27,29).

What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide has a molecular weight of 454.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 60568133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).