[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate

C28H27F5N2O3 — CID 143151519

IUPAC[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON[C@@H](CCN1Cc2ccccc2C[C@H]1COc1cccc(F)c1)Cc1ccccc1F)C(F)(F)F
InChIInChI=1S/C28H27F5N2O3/c29-22-9-5-10-25(16-22)37-18-24-15-19-6-1-2-8-21(19)17-35(24)13-12-23(34-38-27(36)28(31,32)33)14-20-7-3-4-11-26(20)30/h1-11,16,23-24,34H,12-15,17-18H2/t23-,24-/m0/s1
InChIKeyYVWOUTWTKREPGD-ZEQRLZLVSA-N
MW534.53 g/mol
LogP5.38
Rot. Bonds10

About [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate

[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 143151519) has the molecular formula C28H27F5N2O3 and a molecular weight of 534.53 g/mol. Its IUPAC name is [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate
PubChem CID143151519
Molecular FormulaC28H27F5N2O3
Molecular Weight534.53 g/mol
Exact Mass534.19
IUPAC Name[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON[C@@H](CCN1Cc2ccccc2C[C@H]1COc1cccc(F)c1)Cc1ccccc1F)C(F)(F)F
InChIInChI=1S/C28H27F5N2O3/c29-22-9-5-10-25(16-22)37-18-24-15-19-6-1-2-8-21(19)17-35(24)13-12-23(34-38-27(36)28(31,32)33)14-20-7-3-4-11-26(20)30/h1-11,16,23-24,34H,12-15,17-18H2/t23-,24-/m0/s1
InChIKeyYVWOUTWTKREPGD-ZEQRLZLVSA-N
XLogP5.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 143138882
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
CID 73048406
N'-[2-(3-fluorophenoxy)acetyl]-2-(2-fluorophenyl)acetohydrazide
CID 2670466
(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one
CID 59651756
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
N-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-2-(2-fluorophenyl)acetamide
CID 94654317
tert-butyl N-[(2R)-4-[(3S)-3-[(cyclopropanecarbonylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59009718
2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 59323136
3-[(3-fluorophenoxy)methyl]cyclobutan-1-one
CID 121208144
2-[4-[(3-fluorophenoxy)methyl]triazol-1-yl]-N-[3-(2-fluorophenyl)propyl]acetamide
CID 119055203
methyl 3-(3-fluorophenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238363
[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 53038002

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate (CID 143151519) is [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate is O=C(ON[C@@H](CCN1Cc2ccccc2C[C@H]1COc1cccc(F)c1)Cc1ccccc1F)C(F)(F)F.
What is the InChIKey of [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is YVWOUTWTKREPGD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H27F5N2O3/c29-22-9-5-10-25(16-22)37-18-24-15-19-6-1-2-8-21(19)17-35(24)13-12-23(34-38-27(36)28(31,32)33)14-20-7-3-4-11-26(20)30/h1-11,16,23-24,34H,12-15,17-18H2/t23-,24-/m0/s1.
What are the key properties of [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate?
[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 534.53 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 143151519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).