(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide

C22H25F3N2O3 — CID 8993216

IUPAC(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCOc1cc2c(cc1OCC)CN([C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)CC2
InChIInChI=1S/C22H25F3N2O3/c1-4-29-18-10-14-8-9-27(12-15(14)11-19(18)30-5-2)13(3)22(28)26-17-7-6-16(23)20(24)21(17)25/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,26,28)/t13-/m0/s1
InChIKeyWJLJBQUUFPAMMR-ZDUSSCGKSA-N
MW422.45 g/mol
LogP4.29
Rot. Bonds7

About (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8993216) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8993216
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCOc1cc2c(cc1OCC)CN([C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)CC2
InChIInChI=1S/C22H25F3N2O3/c1-4-29-18-10-14-8-9-27(12-15(14)11-19(18)30-5-2)13(3)22(28)26-17-7-6-16(23)20(24)21(17)25/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,26,28)/t13-/m0/s1
InChIKeyWJLJBQUUFPAMMR-ZDUSSCGKSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpropanamide
CID 8993354
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 8513659
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
2-(4-methoxypiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 56810586
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 18125111
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258412
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 8993216) is (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide is CCOc1cc2c(cc1OCC)CN([C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)CC2.
What is the InChIKey of (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is WJLJBQUUFPAMMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-4-29-18-10-14-8-9-27(12-15(14)11-19(18)30-5-2)13(3)22(28)26-17-7-6-16(23)20(24)21(17)25/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,26,28)/t13-/m0/s1.
What are the key properties of (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 422.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8993216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).