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

C26H30F3N5O3 — CID 130449442

IUPAC2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nonc1CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21
InChIInChI=1S/C26H30F3N5O3/c1-15-22(33-37-32-15)13-30-23(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(14-21(19)20)24(36)31-25(2,3)4/h5-9,12,20-21H,10-11,13-14H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyHODMJUGRCCPTQG-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.48
Rot. Bonds4

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

2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449442) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449442
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nonc1CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21
InChIInChI=1S/C26H30F3N5O3/c1-15-22(33-37-32-15)13-30-23(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(14-21(19)20)24(36)31-25(2,3)4/h5-9,12,20-21H,10-11,13-14H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyHODMJUGRCCPTQG-UHFFFAOYSA-N
XLogP4.48
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449442) is 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is Cc1nonc1CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21.
What is the InChIKey of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is HODMJUGRCCPTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-15-22(33-37-32-15)13-30-23(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(14-21(19)20)24(36)31-25(2,3)4/h5-9,12,20-21H,10-11,13-14H2,1-4H3,(H,30,35)(H,31,36).
What are the key properties of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 517.55 g/mol, XLogP of 4.48, 4 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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).