N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

C33H27F3N2O2 — CID 24797979

About N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 24797979) has the molecular formula C33H27F3N2O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24797979
• Molecular Formula: C33H27F3N2O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cc4ccccc4o2)C3)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H27F3N2O2/c1-20-5-4-7-29(31(20)21-9-12-25(13-10-21)33(34,35)36)32(39)38-26-14-11-22-15-27(17-24(22)16-26)37-19-28-18-23-6-2-3-8-30(23)40-28/h2-14,16,18,27,37H,15,17,19H2,1H3,(H,38,39)/t27-/m0/s1
• InChIKey: AVLYQAQKRBAIMX-MHZLTWQESA-N
• XLogP: 7.94
• TPSA: 54.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 24797979) is N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cc4ccccc4o2)C3)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is AVLYQAQKRBAIMX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H27F3N2O2/c1-20-5-4-7-29(31(20)21-9-12-25(13-10-21)33(34,35)36)32(39)38-26-14-11-22-15-27(17-24(22)16-26)37-19-28-18-23-6-2-3-8-30(23)40-28/h2-14,16,18,27,37H,15,17,19H2,1H3,(H,38,39)/t27-/m0/s1.

What are the key properties of N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.59 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24797979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).