[(1S,3R)-3-[(3-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 118734685

IUPAC[(1S,3R)-3-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2ccccc21
InChIInChI=1S/C29H35F3N2O/c1-18(2)28(12-10-23(16-28)33-26-14-19(3)24-6-4-5-7-25(24)26)27(35)34-13-11-20-8-9-22(29(30,31)32)15-21(20)17-34/h4-9,15,18-19,23,26,33H,10-14,16-17H2,1-3H3/t19?,23-,26?,28+/m1/s1
InChIKeyOPSHCKPEHAHTHC-WZOLUFRESA-N
MW484.61 g/mol
LogP6.62
Rot. Bonds4

About [(1S,3R)-3-[(3-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-[(3-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 118734685) has the molecular formula C29H35F3N2O and a molecular weight of 484.61 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-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-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734685
Molecular FormulaC29H35F3N2O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name[(1S,3R)-3-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2ccccc21
InChIInChI=1S/C29H35F3N2O/c1-18(2)28(12-10-23(16-28)33-26-14-19(3)24-6-4-5-7-25(24)26)27(35)34-13-11-20-8-9-22(29(30,31)32)15-21(20)17-34/h4-9,15,18-19,23,26,33H,10-14,16-17H2,1-3H3/t19?,23-,26?,28+/m1/s1
InChIKeyOPSHCKPEHAHTHC-WZOLUFRESA-N
XLogP6.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-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-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734685) is [(1S,3R)-3-[(3-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-[(3-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-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1CC(N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c2ccccc21.
What is the InChIKey of [(1S,3R)-3-[(3-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 OPSHCKPEHAHTHC-WZOLUFRESA-N. The full InChI is InChI=1S/C29H35F3N2O/c1-18(2)28(12-10-23(16-28)33-26-14-19(3)24-6-4-5-7-25(24)26)27(35)34-13-11-20-8-9-22(29(30,31)32)15-21(20)17-34/h4-9,15,18-19,23,26,33H,10-14,16-17H2,1-3H3/t19?,23-,26?,28+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-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-[(3-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 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-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 118734685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).