acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C23H24F4N2O2 — CID 169116173

IUPACacetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESC#C.NCCCCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C21H22F4N2O2.C2H2/c22-19-12-17(6-7-18(19)21(23,24)25)29-16-5-4-14-8-10-27(13-15(14)11-16)20(28)3-1-2-9-26;1-2/h4-7,11-12H,1-3,8-10,13,26H2;1-2H
InChIKeyMQRTYYQTPTZQCQ-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.90
Rot. Bonds6

About acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 169116173) has the molecular formula C23H24F4N2O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Nameacetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID169116173
Molecular FormulaC23H24F4N2O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Nameacetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESC#C.NCCCCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1
InChIInChI=1S/C21H22F4N2O2.C2H2/c22-19-12-17(6-7-18(19)21(23,24)25)29-16-5-4-14-8-10-27(13-15(14)11-16)20(28)3-1-2-9-26;1-2/h4-7,11-12H,1-3,8-10,13,26H2;1-2H
InChIKeyMQRTYYQTPTZQCQ-UHFFFAOYSA-N
XLogP4.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130020
2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169116390
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 154847498
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
2-(2,5-dichlorophenyl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874247
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101

Frequently Asked Questions

What is the IUPAC name of acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 169116173) is acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is C#C.NCCCCC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)c(F)c3)cc2C1.
What is the InChIKey of acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is MQRTYYQTPTZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2.C2H2/c22-19-12-17(6-7-18(19)21(23,24)25)29-16-5-4-14-8-10-27(13-15(14)11-16)20(28)3-1-2-9-26;1-2/h4-7,11-12H,1-3,8-10,13,26H2;1-2H.
What are the key properties of acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 436.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 169116173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).