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

C28H27F5N2O4 — CID 143138882

IUPAC3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F2N2O2.C2HF3O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28;3-2(4,5)1(6)7/h1-11,14,22-23H,12-13,15-17,29H2;(H,6,7)
InChIKeyZZWPQCFYCGXVOJ-UHFFFAOYSA-N
MW550.52 g/mol
LogP4.89
Rot. Bonds7

About 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

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 (PubChem CID 143138882) has the molecular formula C28H27F5N2O4 and a molecular weight of 550.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID143138882
Molecular FormulaC28H27F5N2O4
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Name3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F2N2O2.C2HF3O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28;3-2(4,5)1(6)7/h1-11,14,22-23H,12-13,15-17,29H2;(H,6,7)
InChIKeyZZWPQCFYCGXVOJ-UHFFFAOYSA-N
XLogP4.89
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
CID 73048406
[[(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
3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 143151390
(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059561
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 69241613
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
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
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
CID 159346913
3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one
CID 123404106
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZZWPQCFYCGXVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2.C2HF3O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28;3-2(4,5)1(6)7/h1-11,14,22-23H,12-13,15-17,29H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 550.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143138882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).