2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C31H30F3N5O3 — CID 118930535

IUPAC2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCc3noc(-c4ccccc4)n3)c2C1
InChIInChI=1S/C31H30F3N5O3/c1-30(2,3)37-29(41)39-15-14-23-22(20-10-7-11-21(16-20)31(32,33)34)12-13-24(25(23)18-39)27(40)35-17-26-36-28(42-38-26)19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3,(H,35,40)(H,37,41)
InChIKeyHTJDIQUTQCGSIM-UHFFFAOYSA-N
MW577.61 g/mol
LogP6.22
Rot. Bonds5

About 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930535) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930535
Molecular FormulaC31H30F3N5O3
Molecular Weight577.61 g/mol
Exact Mass577.23
IUPAC Name2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCc3noc(-c4ccccc4)n3)c2C1
InChIInChI=1S/C31H30F3N5O3/c1-30(2,3)37-29(41)39-15-14-23-22(20-10-7-11-21(16-20)31(32,33)34)12-13-24(25(23)18-39)27(40)35-17-26-36-28(42-38-26)19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3,(H,35,40)(H,37,41)
InChIKeyHTJDIQUTQCGSIM-UHFFFAOYSA-N
XLogP6.22
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Related Compounds

N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 10217706
3-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829700
2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 46829719
5-[3-(Methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
CID 46829767
[2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 665605
5-Fluoro-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrimidine-2,4-dione
CID 162649826
5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 151661379
5-[4-Phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 25110273
(R)-N-(1-(3,4-Dihydroisoquinolin-2(1H)-yl)propan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 122669612
US11390610, Example 181
CID 165414664
(4-Methylpiperazin-1-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 665614
(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44534059

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930535) is 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCc3noc(-c4ccccc4)n3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is HTJDIQUTQCGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-30(2,3)37-29(41)39-15-14-23-22(20-10-7-11-21(16-20)31(32,33)34)12-13-24(25(23)18-39)27(40)35-17-26-36-28(42-38-26)19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3,(H,35,40)(H,37,41).
What are the key properties of 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 577.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).