N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

C21H24F2N2O — CID 118940253

IUPACN-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(C(F)F)ccc3C2)cc1
InChIInChI=1S/C21H24F2N2O/c1-14(24-15(2)26)17-5-3-16(4-6-17)12-25-10-9-18-11-19(21(22)23)7-8-20(18)13-25/h3-8,11,14,21H,9-10,12-13H2,1-2H3,(H,24,26)
InChIKeyNMECNOZATIAAIB-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.38
Rot. Bonds5

About N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940253) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940253
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC NameN-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(C(F)F)ccc3C2)cc1
InChIInChI=1S/C21H24F2N2O/c1-14(24-15(2)26)17-5-3-16(4-6-17)12-25-10-9-18-11-19(21(22)23)7-8-20(18)13-25/h3-8,11,14,21H,9-10,12-13H2,1-2H3,(H,24,26)
InChIKeyNMECNOZATIAAIB-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

Vestipitant
CID 9832383
((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
N-[(4-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
CID 73659185
N-[(3-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
CID 73659186
N-(naphthalen-2-ylmethyl)-N-(piperidin-4-yl)propionamide
CID 11616357
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclobutylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002996
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2867141

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940253) is N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3cc(C(F)F)ccc3C2)cc1.
What is the InChIKey of N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is NMECNOZATIAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-14(24-15(2)26)17-5-3-16(4-6-17)12-25-10-9-18-11-19(21(22)23)7-8-20(18)13-25/h3-8,11,14,21H,9-10,12-13H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 358.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).