tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H26F3N3O2S — CID 170736184

IUPACtert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NCc3nccs3)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C25H26F3N3O2S/c1-24(2,3)33-23(32)31-10-8-17-13-21(30-14-22-29-9-11-34-22)20(12-18(17)15-31)16-4-6-19(7-5-16)25(26,27)28/h4-7,9,11-13,30H,8,10,14-15H2,1-3H3
InChIKeyYPOVCFLDLYGFSJ-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.73
Rot. Bonds4

About tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170736184) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170736184
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Nametert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NCc3nccs3)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C25H26F3N3O2S/c1-24(2,3)33-23(32)31-10-8-17-13-21(30-14-22-29-9-11-34-22)20(12-18(17)15-31)16-4-6-19(7-5-16)25(26,27)28/h4-7,9,11-13,30H,8,10,14-15H2,1-3H3
InChIKeyYPOVCFLDLYGFSJ-UHFFFAOYSA-N
XLogP6.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170736184) is tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(NCc3nccs3)c(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YPOVCFLDLYGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-24(2,3)33-23(32)31-10-8-17-13-21(30-14-22-29-9-11-34-22)20(12-18(17)15-31)16-4-6-19(7-5-16)25(26,27)28/h4-7,9,11-13,30H,8,10,14-15H2,1-3H3.
What are the key properties of tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,3-thiazol-2-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).