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

C24H29F3N2O3 — CID 118940289

IUPACN-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2
InChIInChI=1S/C24H29F3N2O3/c1-16(28-17(2)30)19-6-4-18(5-7-19)14-29-12-10-21-20(15-29)8-9-22(23(21)31-3)32-13-11-24(25,26)27/h4-9,16H,10-15H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyOTLVNWMHGYURIZ-INIZCTEOSA-N
MW450.50 g/mol
LogP4.78
Rot. Bonds8

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

N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940289) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940289
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC NameN-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2
InChIInChI=1S/C24H29F3N2O3/c1-16(28-17(2)30)19-6-4-18(5-7-19)14-29-12-10-21-20(15-29)8-9-22(23(21)31-3)32-13-11-24(25,26)27/h4-9,16H,10-15H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyOTLVNWMHGYURIZ-INIZCTEOSA-N
XLogP4.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940259
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-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
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
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940306
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 166719048
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 162334890
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
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
N-[[4-[(6-ethoxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719057

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940289) is N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is COc1c(OCCC(F)(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2.
What is the InChIKey of N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is OTLVNWMHGYURIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-16(28-17(2)30)19-6-4-18(5-7-19)14-29-12-10-21-20(15-29)8-9-22(23(21)31-3)32-13-11-24(25,26)27/h4-9,16H,10-15H2,1-3H3,(H,28,30)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).