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

C29H28F3N5O3 — CID 118930584

IUPAC8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-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)NCc3ccc4nonc4c3)c2C1
InChIInChI=1S/C29H28F3N5O3/c1-28(2,3)34-27(39)37-12-11-21-20(18-5-4-6-19(14-18)29(30,31)32)8-9-22(23(21)16-37)26(38)33-15-17-7-10-24-25(13-17)36-40-35-24/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyDLVUFXJFQGKLDO-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.70
Rot. Bonds4

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

8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930584) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930584
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-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)NCc3ccc4nonc4c3)c2C1
InChIInChI=1S/C29H28F3N5O3/c1-28(2,3)34-27(39)37-12-11-21-20(18-5-4-6-19(14-18)29(30,31)32)8-9-22(23(21)16-37)26(38)33-15-17-7-10-24-25(13-17)36-40-35-24/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyDLVUFXJFQGKLDO-UHFFFAOYSA-N
XLogP5.70
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-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 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930584) is 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-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)NCc3ccc4nonc4c3)c2C1.
What is the InChIKey of 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is DLVUFXJFQGKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-28(2,3)34-27(39)37-12-11-21-20(18-5-4-6-19(14-18)29(30,31)32)8-9-22(23(21)16-37)26(38)33-15-17-7-10-24-25(13-17)36-40-35-24/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 551.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).