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

C20H27F3N2O2 — CID 142827116

IUPAC[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCNC1CCC(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C20H27F3N2O2/c1-12(2)19(6-4-15(10-19)24-3)18(27)25-7-5-16-13(11-25)8-14(9-17(16)26)20(21,22)23/h8-9,12,15,24,26H,4-7,10-11H2,1-3H3
InChIKeyIBDXWRUDZLXHBQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.71
Rot. Bonds3

About [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone

[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 142827116) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID142827116
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCNC1CCC(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C20H27F3N2O2/c1-12(2)19(6-4-15(10-19)24-3)18(27)25-7-5-16-13(11-25)8-14(9-17(16)26)20(21,22)23/h8-9,12,15,24,26H,4-7,10-11H2,1-3H3
InChIKeyIBDXWRUDZLXHBQ-UHFFFAOYSA-N
XLogP3.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 58784530
methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 71069532
[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 58784520
tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate
CID 161268159
[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
CID 59703253
[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone
CID 24984671
[3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 23533496
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10414086
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone (CID 142827116) is [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone is CNC1CCC(C(=O)N2CCc3c(O)cc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is IBDXWRUDZLXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c1-12(2)19(6-4-15(10-19)24-3)18(27)25-7-5-16-13(11-25)8-14(9-17(16)26)20(21,22)23/h8-9,12,15,24,26H,4-7,10-11H2,1-3H3.
What are the key properties of [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone?
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 384.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(methylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 142827116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).