2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

C19H19ClF3NO3 — CID 71432665

IUPAC2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2Cc3cc(C(F)(F)F)ccc3CC2C(=O)O)cc1.Cl
InChIInChI=1S/C19H18F3NO3.ClH/c1-26-16-6-2-12(3-7-16)10-23-11-14-8-15(19(20,21)22)5-4-13(14)9-17(23)18(24)25;/h2-8,17H,9-11H2,1H3,(H,24,25);1H
InChIKeyRZVNPGXJVYMREK-UHFFFAOYSA-N
MW401.81 g/mol
LogP4.15
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 71432665) has the molecular formula C19H19ClF3NO3 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
PubChem CID71432665
Molecular FormulaC19H19ClF3NO3
Molecular Weight401.81 g/mol
Exact Mass401.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2Cc3cc(C(F)(F)F)ccc3CC2C(=O)O)cc1.Cl
InChIInChI=1S/C19H18F3NO3.ClH/c1-26-16-6-2-12(3-7-16)10-23-11-14-8-15(19(20,21)22)5-4-13(14)9-17(23)18(24)25;/h2-8,17H,9-11H2,1H3,(H,24,25);1H
InChIKeyRZVNPGXJVYMREK-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 132555225
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (CID 71432665) is 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is COc1ccc(CN2Cc3cc(C(F)(F)F)ccc3CC2C(=O)O)cc1.Cl.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is RZVNPGXJVYMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3.ClH/c1-26-16-6-2-12(3-7-16)10-23-11-14-8-15(19(20,21)22)5-4-13(14)9-17(23)18(24)25;/h2-8,17H,9-11H2,1H3,(H,24,25);1H.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 401.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).