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

C23H27F3N2O2 — CID 118940240

IUPACN-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(OCCC(F)(F)F)ccc3C2)cc1
InChIInChI=1S/C23H27F3N2O2/c1-16(27-17(2)29)19-5-3-18(4-6-19)14-28-11-9-20-13-22(8-7-21(20)15-28)30-12-10-23(24,25)26/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29)
InChIKeyCYDSBSBRLGEAAH-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.77
Rot. Bonds7

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

N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940240) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940240
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(OCCC(F)(F)F)ccc3C2)cc1
InChIInChI=1S/C23H27F3N2O2/c1-16(27-17(2)29)19-5-3-18(4-6-19)14-28-11-9-20-13-22(8-7-21(20)15-28)30-12-10-23(24,25)26/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29)
InChIKeyCYDSBSBRLGEAAH-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

CJ-17493
CID 11327981
(S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44133419
GT-0198
CID 71584823
inhibitor 23 [PMID: 29614224]
CID 133081968
(2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl)methyl)-2-phenylpiperidin-3-amine
CID 15516313
N-ethyl-3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propan-1-amine
CID 44430359
6,7-Diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3519554
1-(4-Ethoxy-3-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3364645
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9870965
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10166594
2-[1-(3,4-dimethoxy-benzyl)-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-benzyl-acetamide
CID 10185596
2-[1-(3,4-Dimethoxy-benzyl)-6-methoxy-7-isopropoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-benzyl-acetamide
CID 10208109

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940240) is N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3cc(OCCC(F)(F)F)ccc3C2)cc1.
What is the InChIKey of N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is CYDSBSBRLGEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-16(27-17(2)29)19-5-3-18(4-6-19)14-28-11-9-20-13-22(8-7-21(20)15-28)30-12-10-23(24,25)26/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).