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

C90H94F9N13O10S3 — CID 160607644

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCCC3)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Cc2ccncn2)C3)CC1.O=S(=O)(Cc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1.O=S(=O)(n1ccnc1)n1ccnc1
InChIInChI=1S/C31H33F3N4O4S.C27H30F3NO2.C26H25F3N4O2S.C6H6N4O2S/c1-30(2,3)42-29(39)37-14-10-21(11-15-37)28-17-23(31(32,33)34)7-8-27(28)26-6-4-5-22-18-38(16-12-25(22)26)43(40,41)19-24-9-13-35-20-36-24;1-26(2,3)33-25(32)31-15-13-19(14-16-31)24-17-20(27(28,29)30)11-12-23(24)22-10-6-8-18-7-4-5-9-21(18)22;27-26(28,29)20-4-5-24(25(14-20)18-6-10-30-11-7-18)23-3-1-2-19-15-33(13-9-22(19)23)36(34,35)16-21-8-12-31-17-32-21;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h4-10,13,17,20H,11-12,14-16,18-19H2,1-3H3;6,8,10-13,17H,4-5,7,9,14-16H2,1-3H3;1-6,8,12,14,17,30H,7,9-11,13,15-16H2;1-6H
InChIKeyRFBZDGGKVAMXSR-UHFFFAOYSA-N
MW1785.01 g/mol
LogP17.50
Rot. Bonds14

About 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

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 (PubChem CID 160607644) has the molecular formula C90H94F9N13O10S3 and a molecular weight of 1785.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160607644
Molecular FormulaC90H94F9N13O10S3
Molecular Weight1785.01 g/mol
Exact Mass1783.63
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCCC3)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Cc2ccncn2)C3)CC1.O=S(=O)(Cc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1.O=S(=O)(n1ccnc1)n1ccnc1
InChIInChI=1S/C31H33F3N4O4S.C27H30F3NO2.C26H25F3N4O2S.C6H6N4O2S/c1-30(2,3)42-29(39)37-14-10-21(11-15-37)28-17-23(31(32,33)34)7-8-27(28)26-6-4-5-22-18-38(16-12-25(22)26)43(40,41)19-24-9-13-35-20-36-24;1-26(2,3)33-25(32)31-15-13-19(14-16-31)24-17-20(27(28,29)30)11-12-23(24)22-10-6-8-18-7-4-5-9-21(18)22;27-26(28,29)20-4-5-24(25(14-20)18-6-10-30-11-7-18)23-3-1-2-19-15-33(13-9-22(19)23)36(34,35)16-21-8-12-31-17-32-21;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h4-10,13,17,20H,11-12,14-16,18-19H2,1-3H3;6,8,10-13,17H,4-5,7,9,14-16H2,1-3H3;1-6,8,12,14,17,30H,7,9-11,13,15-16H2;1-6H
InChIKeyRFBZDGGKVAMXSR-UHFFFAOYSA-N
XLogP17.50
TPSA267.21 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.01
LogP ≤ 517.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

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
5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71736590
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 86687370
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
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
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
CID 160895700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCCC3)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Cc2ccncn2)C3)CC1.O=S(=O)(Cc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1.O=S(=O)(n1ccnc1)n1ccnc1.
What is the InChIKey of 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?
The InChIKey is RFBZDGGKVAMXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4S.C27H30F3NO2.C26H25F3N4O2S.C6H6N4O2S/c1-30(2,3)42-29(39)37-14-10-21(11-15-37)28-17-23(31(32,33)34)7-8-27(28)26-6-4-5-22-18-38(16-12-25(22)26)43(40,41)19-24-9-13-35-20-36-24;1-26(2,3)33-25(32)31-15-13-19(14-16-31)24-17-20(27(28,29)30)11-12-23(24)22-10-6-8-18-7-4-5-9-21(18)22;27-26(28,29)20-4-5-24(25(14-20)18-6-10-30-11-7-18)23-3-1-2-19-15-33(13-9-22(19)23)36(34,35)16-21-8-12-31-17-32-21;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h4-10,13,17,20H,11-12,14-16,18-19H2,1-3H3;6,8,10-13,17H,4-5,7,9,14-16H2,1-3H3;1-6,8,12,14,17,30H,7,9-11,13,15-16H2;1-6H.
What are the key properties of 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?
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 has a molecular weight of 1785.01 g/mol, XLogP of 17.50, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160607644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).