N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide

C21H23F3N2O — CID 39672665

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
SMILESCC[C@@H](CNC(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O/c1-2-17(26-12-11-15-7-3-4-8-16(15)14-26)13-25-20(27)18-9-5-6-10-19(18)21(22,23)24/h3-10,17H,2,11-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyOOIFALWSYRGTBX-KRWDZBQOSA-N
MW376.42 g/mol
LogP4.27
Rot. Bonds5

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide (PubChem CID 39672665) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
PubChem CID39672665
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
SMILESCC[C@@H](CNC(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O/c1-2-17(26-12-11-15-7-3-4-8-16(15)14-26)13-25-20(27)18-9-5-6-10-19(18)21(22,23)24/h3-10,17H,2,11-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyOOIFALWSYRGTBX-KRWDZBQOSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 78861195
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-oxochromene-3-carboxamide
CID 37184709
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide (CID 39672665) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide is CC[C@@H](CNC(=O)c1ccccc1C(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide?
The InChIKey is OOIFALWSYRGTBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-2-17(26-12-11-15-7-3-4-8-16(15)14-26)13-25-20(27)18-9-5-6-10-19(18)21(22,23)24/h3-10,17H,2,11-14H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide has a molecular weight of 376.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 39672665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).