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

C18H17F3N2O — CID 17459602

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)15-7-5-12(6-8-15)10-23-11-14-4-2-1-3-13(14)9-16(23)17(22)24/h1-8,16H,9-11H2,(H2,22,24)
InChIKeyZOVKZDJXDFZBBG-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.12
Rot. Bonds3

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

2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 17459602) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID17459602
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)15-7-5-12(6-8-15)10-23-11-14-4-2-1-3-13(14)9-16(23)17(22)24/h1-8,16H,9-11H2,(H2,22,24)
InChIKeyZOVKZDJXDFZBBG-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270447
2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124742139
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 77091038
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 17459602) is 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZOVKZDJXDFZBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c19-18(20,21)15-7-5-12(6-8-15)10-23-11-14-4-2-1-3-13(14)9-16(23)17(22)24/h1-8,16H,9-11H2,(H2,22,24).
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 17459602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).