tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H33F3N2O4 — CID 51031510

IUPACtert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CNc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H33F3N2O4/c1-29(2,3)39-28(36)35-23(18-34-22-13-9-12-21(16-22)30(31,32)33)14-20-15-25(37-4)26(38-5)17-24(20)27(35)19-10-7-6-8-11-19/h6-13,15-17,23,27,34H,14,18H2,1-5H3/t23-,27-/m0/s1
InChIKeyJFJPHYUVOVXJFS-HOFKKMOUSA-N
MW542.60 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 51031510) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID51031510
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Nametert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CNc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H33F3N2O4/c1-29(2,3)39-28(36)35-23(18-34-22-13-9-12-21(16-22)30(31,32)33)14-20-15-25(37-4)26(38-5)17-24(20)27(35)19-10-7-6-8-11-19/h6-13,15-17,23,27,34H,14,18H2,1-5H3/t23-,27-/m0/s1
InChIKeyJFJPHYUVOVXJFS-HOFKKMOUSA-N
XLogP7.09
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 51031510) is tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CNc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JFJPHYUVOVXJFS-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-29(2,3)39-28(36)35-23(18-34-22-13-9-12-21(16-22)30(31,32)33)14-20-15-25(37-4)26(38-5)17-24(20)27(35)19-10-7-6-8-11-19/h6-13,15-17,23,27,34H,14,18H2,1-5H3/t23-,27-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 51031510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).