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

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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).