[(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H35F3N2O — CID 118734581

About [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734581) has the molecular formula C29H35F3N2O and a molecular weight of 484.61 g/mol. Its IUPAC name is [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 118734581
• Molecular Formula: C29H35F3N2O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1ccc2c(c1)C(N[C@@H]1CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C1)CC2
• InChI: InChI=1S/C29H35F3N2O/c1-18(2)28(12-10-24(16-28)33-26-9-7-21-5-4-19(3)14-25(21)26)27(35)34-13-11-20-6-8-23(29(30,31)32)15-22(20)17-34/h4-6,8,14-15,18,24,26,33H,7,9-13,16-17H2,1-3H3/t24-,26?,28+/m1/s1
• InChIKey: JOGCMTOEJFSKKV-VTBJCVEASA-N
• XLogP: 6.37
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734581) is [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc2c(c1)C(N[C@@H]1CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C1)CC2.

What is the InChIKey of [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is JOGCMTOEJFSKKV-VTBJCVEASA-N. The full InChI is InChI=1S/C29H35F3N2O/c1-18(2)28(12-10-24(16-28)33-26-9-7-21-5-4-19(3)14-25(21)26)27(35)34-13-11-20-6-8-23(29(30,31)32)15-22(20)17-34/h4-6,8,14-15,18,24,26,33H,7,9-13,16-17H2,1-3H3/t24-,26?,28+/m1/s1.

What are the key properties of [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 484.61 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118734581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).