2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C18H17F3N2O — CID 173232682

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)14-6-3-4-12(10-14)11-23-9-8-13-5-1-2-7-15(13)16(23)17(22)24/h1-7,10,16H,8-9,11H2,(H2,22,24)
InChIKeyZHJRGLXOKAUELS-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.29
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 173232682) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID173232682
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)14-6-3-4-12(10-14)11-23-9-8-13-5-1-2-7-15(13)16(23)17(22)24/h1-7,10,16H,8-9,11H2,(H2,22,24)
InChIKeyZHJRGLXOKAUELS-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57068636
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
(1R)-2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95980856
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-(2,3-dihydro-1H-inden-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 86955297
2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 56787394

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 173232682) is 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccccc2CCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is ZHJRGLXOKAUELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c19-18(20,21)14-6-3-4-12(10-14)11-23-9-8-13-5-1-2-7-15(13)16(23)17(22)24/h1-7,10,16H,8-9,11H2,(H2,22,24).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 173232682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).