N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide

C20H22F2N2O — CID 37184370

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
SMILESCC[C@H](CNC(=O)c1ccc(F)cc1F)N1CCc2ccccc2C1
InChIInChI=1S/C20H22F2N2O/c1-2-17(24-10-9-14-5-3-4-6-15(14)13-24)12-23-20(25)18-8-7-16(21)11-19(18)22/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyBSKLTSRNCUKWDV-QGZVFWFLSA-N
MW344.41 g/mol
LogP3.53
Rot. Bonds5

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide (PubChem CID 37184370) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
PubChem CID37184370
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
SMILESCC[C@H](CNC(=O)c1ccc(F)cc1F)N1CCc2ccccc2C1
InChIInChI=1S/C20H22F2N2O/c1-2-17(24-10-9-14-5-3-4-6-15(14)13-24)12-23-20(25)18-8-7-16(21)11-19(18)22/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyBSKLTSRNCUKWDV-QGZVFWFLSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.53
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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-oxochromene-3-carboxamide
CID 37184709
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 78861195
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide (CID 37184370) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide is CC[C@H](CNC(=O)c1ccc(F)cc1F)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide?
The InChIKey is BSKLTSRNCUKWDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-2-17(24-10-9-14-5-3-4-6-15(14)13-24)12-23-20(25)18-8-7-16(21)11-19(18)22/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide has a molecular weight of 344.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide is sourced from PubChem (CID 37184370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).