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

C32H29F3N6O3 — CID 161165724

IUPAC2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-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)Nc3nonc3C3=Nc4ccccc4C3)c2C1
InChIInChI=1S/C32H29F3N6O3/c1-31(2,3)38-30(43)41-14-13-22-21(18-8-6-9-20(15-18)32(33,34)35)11-12-23(24(22)17-41)29(42)37-28-27(39-44-40-28)26-16-19-7-4-5-10-25(19)36-26/h4-12,15H,13-14,16-17H2,1-3H3,(H,38,43)(H,37,40,42)
InChIKeyUQMXFIIPCOQIDP-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.55
Rot. Bonds4

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

2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 161165724) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID161165724
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-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)Nc3nonc3C3=Nc4ccccc4C3)c2C1
InChIInChI=1S/C32H29F3N6O3/c1-31(2,3)38-30(43)41-14-13-22-21(18-8-6-9-20(15-18)32(33,34)35)11-12-23(24(22)17-41)29(42)37-28-27(39-44-40-28)26-16-19-7-4-5-10-25(19)36-26/h4-12,15H,13-14,16-17H2,1-3H3,(H,38,43)(H,37,40,42)
InChIKeyUQMXFIIPCOQIDP-UHFFFAOYSA-N
XLogP6.55
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-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-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 161165724) is 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-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)Nc3nonc3C3=Nc4ccccc4C3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is UQMXFIIPCOQIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-31(2,3)38-30(43)41-14-13-22-21(18-8-6-9-20(15-18)32(33,34)35)11-12-23(24(22)17-41)29(42)37-28-27(39-44-40-28)26-16-19-7-4-5-10-25(19)36-26/h4-12,15H,13-14,16-17H2,1-3H3,(H,38,43)(H,37,40,42).
What are the key properties of 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 602.62 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[4-(3H-indol-2-yl)-1,2,5-oxadiazol-3-yl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 161165724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).