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

C15H19F3N2O — CID 94054122

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
SMILESC[C@H](CNC(=O)CC(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C15H19F3N2O/c1-11(9-19-14(21)8-15(16,17)18)20-7-6-12-4-2-3-5-13(12)10-20/h2-5,11H,6-10H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyKSVATTKPAQBYHH-LLVKDONJSA-N
MW300.32 g/mol
LogP2.50
Rot. Bonds4

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

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide (PubChem CID 94054122) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
PubChem CID94054122
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
SMILESC[C@H](CNC(=O)CC(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C15H19F3N2O/c1-11(9-19-14(21)8-15(16,17)18)20-7-6-12-4-2-3-5-13(12)10-20/h2-5,11H,6-10H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyKSVATTKPAQBYHH-LLVKDONJSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 32925892
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155
3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
CID 60506646
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111121019
N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
CID 43061025
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-naphthalen-2-yloxyacetamide
CID 32924567

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide (CID 94054122) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide is C[C@H](CNC(=O)CC(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide?
The InChIKey is KSVATTKPAQBYHH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-11(9-19-14(21)8-15(16,17)18)20-7-6-12-4-2-3-5-13(12)10-20/h2-5,11H,6-10H2,1H3,(H,19,21)/t11-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide has a molecular weight of 300.32 g/mol, XLogP of 2.50, 4 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)propyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 94054122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).