1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen

C23H25F2N3O — CID 169116114

IUPAC1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen
SMILESCCC(F)(F)c1ccc(-c2cccc3c2CCN(C(=O)Cc2cnc[nH]2)C3)cc1.[H][H]
InChIInChI=1S/C23H23F2N3O.H2/c1-2-23(24,25)18-8-6-16(7-9-18)20-5-3-4-17-14-28(11-10-21(17)20)22(29)12-19-13-26-15-27-19;/h3-9,13,15H,2,10-12,14H2,1H3,(H,26,27);1H
InChIKeyCSDISDBCBLSCIN-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.95
Rot. Bonds5

About 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen

1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen (PubChem CID 169116114) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen
PubChem CID169116114
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen
SMILESCCC(F)(F)c1ccc(-c2cccc3c2CCN(C(=O)Cc2cnc[nH]2)C3)cc1.[H][H]
InChIInChI=1S/C23H23F2N3O.H2/c1-2-23(24,25)18-8-6-16(7-9-18)20-5-3-4-17-14-28(11-10-21(17)20)22(29)12-19-13-26-15-27-19;/h3-9,13,15H,2,10-12,14H2,1H3,(H,26,27);1H
InChIKeyCSDISDBCBLSCIN-UHFFFAOYSA-N
XLogP4.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen with MolForge

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Related Compounds

4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
Ac-His-Arg-D-Phe(4-I)-Tic-NH2
CID 132180597
Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
CID 132180653
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
Ac-His-Arg-D-Bip-D-Tic-NH2
CID 162654633
Ac-His-Arg-D-Bip-Tic-NH2
CID 162672755
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxononyl)piperidine-4-carboxamide
CID 25110599
N-cyano-4-[2-(1H-imidazol-5-yl)acetyl]-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 44455345
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxodecyl)piperidine-4-carboxamide
CID 44589745
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxoundecyl)piperidine-4-carboxamide
CID 44589746

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen?
The IUPAC name of 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen (CID 169116114) is 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen.
What is the SMILES notation for 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen?
The canonical SMILES for 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen is CCC(F)(F)c1ccc(-c2cccc3c2CCN(C(=O)Cc2cnc[nH]2)C3)cc1.[H][H].
What is the InChIKey of 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen?
The InChIKey is CSDISDBCBLSCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O.H2/c1-2-23(24,25)18-8-6-16(7-9-18)20-5-3-4-17-14-28(11-10-21(17)20)22(29)12-19-13-26-15-27-19;/h3-9,13,15H,2,10-12,14H2,1H3,(H,26,27);1H.
What are the key properties of 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen?
1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen has a molecular weight of 397.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,1-difluoropropyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethanone;molecular hydrogen is sourced from PubChem (CID 169116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).