N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

C23H26ClF3N2O2 — CID 118940259

IUPACN-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCCC(F)(F)F)c3Cl)C2)cc1
InChIInChI=1S/C23H26ClF3N2O2/c1-15(28-16(2)30)18-5-3-17(4-6-18)13-29-11-9-20-19(14-29)7-8-21(22(20)24)31-12-10-23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,30)
InChIKeySIPBYWRBWYXCMI-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.43
Rot. Bonds7

About N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940259) has the molecular formula C23H26ClF3N2O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940259
Molecular FormulaC23H26ClF3N2O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC NameN-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCCC(F)(F)F)c3Cl)C2)cc1
InChIInChI=1S/C23H26ClF3N2O2/c1-15(28-16(2)30)18-5-3-17(4-6-18)13-29-11-9-20-19(14-29)7-8-21(22(20)24)31-12-10-23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,30)
InChIKeySIPBYWRBWYXCMI-UHFFFAOYSA-N
XLogP5.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940289
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
N-[(1S)-1-[4-[[5-methoxy-6-(2-methylbut-3-enoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 145043112
N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940422
N-[1-[4-[[6-(2,2-difluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940235
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-[[4-[(6-ethoxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719057
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
CID 148645897
4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
CID 95121445

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940259) is N-[1-[4-[[5-chloro-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-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCCC(F)(F)F)c3Cl)C2)cc1.
What is the InChIKey of N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is SIPBYWRBWYXCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2/c1-15(28-16(2)30)18-5-3-17(4-6-18)13-29-11-9-20-19(14-29)7-8-21(22(20)24)31-12-10-23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 454.92 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).