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

C21H23F3N2O — CID 118940419

IUPACN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C21H23F3N2O/c1-14(25-15(2)27)17-8-6-16(7-9-17)12-26-11-10-19-18(13-26)4-3-5-20(19)21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyYNEKSHAOPDMXMP-AWEZNQCLSA-N
MW376.42 g/mol
LogP4.46
Rot. Bonds4

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

N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940419) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940419
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C21H23F3N2O/c1-14(25-15(2)27)17-8-6-16(7-9-17)12-26-11-10-19-18(13-26)4-3-5-20(19)21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyYNEKSHAOPDMXMP-AWEZNQCLSA-N
XLogP4.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940419) is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is YNEKSHAOPDMXMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-14(25-15(2)27)17-8-6-16(7-9-17)12-26-11-10-19-18(13-26)4-3-5-20(19)21(22,23)24/h3-9,14H,10-13H2,1-2H3,(H,25,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 376.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).