[(1S,3R)-3-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C35H39F3N2O2 — CID 118734679

IUPAC[(1S,3R)-3-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C35H39F3N2O2/c1-22(2)34(33(41)40-17-15-24-4-9-28(35(36,37)38)19-27(24)21-40)16-14-29(20-34)39-32-13-8-26-18-25(7-12-31(26)32)23-5-10-30(42-3)11-6-23/h4-7,9-12,18-19,22,29,32,39H,8,13-17,20-21H2,1-3H3/t29-,32?,34+/m1/s1
InChIKeyOKHWONPCPOWIAL-VJVBZRJBSA-N
MW576.70 g/mol
LogP7.74
Rot. Bonds6

About [(1S,3R)-3-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734679) has the molecular formula C35H39F3N2O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734679
Molecular FormulaC35H39F3N2O2
Molecular Weight576.70 g/mol
Exact Mass576.30
IUPAC Name[(1S,3R)-3-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C35H39F3N2O2/c1-22(2)34(33(41)40-17-15-24-4-9-28(35(36,37)38)19-27(24)21-40)16-14-29(20-34)39-32-13-8-26-18-25(7-12-31(26)32)23-5-10-30(42-3)11-6-23/h4-7,9-12,18-19,22,29,32,39H,8,13-17,20-21H2,1-3H3/t29-,32?,34+/m1/s1
InChIKeyOKHWONPCPOWIAL-VJVBZRJBSA-N
XLogP7.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-3-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734679) is [(1S,3R)-3-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1.
What is the InChIKey of [(1S,3R)-3-[[5-(4-methoxyphenyl)-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 OKHWONPCPOWIAL-VJVBZRJBSA-N. The full InChI is InChI=1S/C35H39F3N2O2/c1-22(2)34(33(41)40-17-15-24-4-9-28(35(36,37)38)19-27(24)21-40)16-14-29(20-34)39-32-13-8-26-18-25(7-12-31(26)32)23-5-10-30(42-3)11-6-23/h4-7,9-12,18-19,22,29,32,39H,8,13-17,20-21H2,1-3H3/t29-,32?,34+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-(4-methoxyphenyl)-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-[[5-(4-methoxyphenyl)-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 576.70 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[5-(4-methoxyphenyl)-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 118734679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).