(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C27H27F3N2O3 — CID 11397561

IUPAC(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)[C@H](CCc1c(F)ccc(F)c1F)N([C@@H](C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H27F3N2O3/c1-34-23-14-17-12-13-32(26(27(31)33)16-6-4-3-5-7-16)22(19(17)15-24(23)35-2)11-8-18-20(28)9-10-21(29)25(18)30/h3-7,9-10,14-15,22,26H,8,11-13H2,1-2H3,(H2,31,33)/t22-,26+/m0/s1
InChIKeyROGIGYXRGGHNRE-BKMJKUGQSA-N
MW484.52 g/mol
LogP4.88
Rot. Bonds8

About (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 11397561) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
PubChem CID11397561
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)[C@H](CCc1c(F)ccc(F)c1F)N([C@@H](C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H27F3N2O3/c1-34-23-14-17-12-13-32(26(27(31)33)16-6-4-3-5-7-16)22(19(17)15-24(23)35-2)11-8-18-20(28)9-10-21(29)25(18)30/h3-7,9-10,14-15,22,26H,8,11-13H2,1-2H3,(H2,31,33)/t22-,26+/m0/s1
InChIKeyROGIGYXRGGHNRE-BKMJKUGQSA-N
XLogP4.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,4-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11179189
2-[(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881469
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11420825
(2R)-2-[(1S)-1-[2-(2,4-dichlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11191227
2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68882249
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11201629
(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762
2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881310
2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881738
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 58689836
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 25227440

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 11397561) is (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1cc2c(cc1OC)[C@H](CCc1c(F)ccc(F)c1F)N([C@@H](C(N)=O)c1ccccc1)CC2.
What is the InChIKey of (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The InChIKey is ROGIGYXRGGHNRE-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-34-23-14-17-12-13-32(26(27(31)33)16-6-4-3-5-7-16)22(19(17)15-24(23)35-2)11-8-18-20(28)9-10-21(29)25(18)30/h3-7,9-10,14-15,22,26H,8,11-13H2,1-2H3,(H2,31,33)/t22-,26+/m0/s1.
What are the key properties of (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 484.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11397561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).