tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H30F3N5O4S2 — CID 71737520

IUPACtert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIInChI=1S/C28H30F3N5O4S2/c1-27(2,3)40-26(37)35-12-9-18(10-13-35)24-15-20(28(29,30)31)7-8-23(24)22-6-4-5-19-16-36(14-11-21(19)22)42(38,39)34-25-32-17-33-41-25/h4-9,15,17H,10-14,16H2,1-3H3,(H,32,33,34)
InChIKeySDNRGNTWXJZKMN-UHFFFAOYSA-N
MW621.71 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71737520) has the molecular formula C28H30F3N5O4S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71737520
Molecular FormulaC28H30F3N5O4S2
Molecular Weight621.71 g/mol
Exact Mass621.17
IUPAC Nametert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIInChI=1S/C28H30F3N5O4S2/c1-27(2,3)40-26(37)35-12-9-18(10-13-35)24-15-20(28(29,30)31)7-8-23(24)22-6-4-5-19-16-36(14-11-21(19)22)42(38,39)34-25-32-17-33-41-25/h4-9,15,17H,10-14,16H2,1-3H3,(H,32,33,34)
InChIKeySDNRGNTWXJZKMN-UHFFFAOYSA-N
XLogP5.96
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[2-(pyrimidin-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-imidazol-1-ylsulfonylimidazole;2-(pyrimidin-4-ylmethylsulfonyl)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 160607644
5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 123625101
5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71737067
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene;N-pyrazin-2-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 158077306
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
tert-butyl 4-[2-[[6-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118425518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71737520) is tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SDNRGNTWXJZKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4S2/c1-27(2,3)40-26(37)35-12-9-18(10-13-35)24-15-20(28(29,30)31)7-8-23(24)22-6-4-5-19-16-36(14-11-21(19)22)42(38,39)34-25-32-17-33-41-25/h4-9,15,17H,10-14,16H2,1-3H3,(H,32,33,34).
What are the key properties of tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 621.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71737520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).