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

C27H33F3N2O2 — CID 11271451

IUPAC[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C27H33F3N2O2/c1-18(2)26(12-10-23(15-26)31-16-19-4-8-24(34-3)9-5-19)25(33)32-13-11-20-6-7-22(27(28,29)30)14-21(20)17-32/h4-9,14,18,23,31H,10-13,15-17H2,1-3H3/t23-,26+/m1/s1
InChIKeyZKVPTQCMBVZSKG-BVAGGSTKSA-N
MW474.57 g/mol
LogP5.58
Rot. Bonds6

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

[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 11271451) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID11271451
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C27H33F3N2O2/c1-18(2)26(12-10-23(15-26)31-16-19-4-8-24(34-3)9-5-19)25(33)32-13-11-20-6-7-22(27(28,29)30)14-21(20)17-32/h4-9,14,18,23,31H,10-13,15-17H2,1-3H3/t23-,26+/m1/s1
InChIKeyZKVPTQCMBVZSKG-BVAGGSTKSA-N
XLogP5.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 11271451) is [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(CN[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-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZKVPTQCMBVZSKG-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-18(2)26(12-10-23(15-26)31-16-19-4-8-24(34-3)9-5-19)25(33)32-13-11-20-6-7-22(27(28,29)30)14-21(20)17-32/h4-9,14,18,23,31H,10-13,15-17H2,1-3H3/t23-,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 474.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 11271451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).