N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide

C32H21F7N2O3 — CID 162618825

About N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide

N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide (PubChem CID 162618825) has the molecular formula C32H21F7N2O3 and a molecular weight of 614.52 g/mol. Its IUPAC name is N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide
• PubChem CID: 162618825
• Molecular Formula: C32H21F7N2O3
• Molecular Weight: 614.52 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide
• SMILES: Nc1cc(F)c#cc1NC(=O)c1ccc(COc2ccc3c(c2)CC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
• InChI: InChI=1S/C32H21F7N2O3/c33-24-5-8-28(27(40)15-24)41-30(43)19-3-1-17(2-4-19)16-44-25-6-7-26-20(13-25)12-21(29(26)42)9-18-10-22(31(34,35)36)14-23(11-18)32(37,38)39/h1-4,6-7,10-11,13-15,21H,9,12,16,40H2,(H,41,43)
• InChIKey: NBGMVZLWSZPCBB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide?

The IUPAC name of N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide (CID 162618825) is N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide.

What is the SMILES notation for N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide?

The canonical SMILES for N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide is Nc1cc(F)c#cc1NC(=O)c1ccc(COc2ccc3c(c2)CC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.

What is the InChIKey of N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide?

The InChIKey is NBGMVZLWSZPCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F7N2O3/c33-24-5-8-28(27(40)15-24)41-30(43)19-3-1-17(2-4-19)16-44-25-6-7-26-20(13-25)12-21(29(26)42)9-18-10-22(31(34,35)36)14-23(11-18)32(37,38)39/h1-4,6-7,10-11,13-15,21H,9,12,16,40H2,(H,41,43).

What are the key properties of N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide?

N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide has a molecular weight of 614.52 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide is sourced from PubChem (CID 162618825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).