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

C28H33F3N4O2S — CID 130449455

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

2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449455) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• PubChem CID: 130449455
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• SMILES: Cc1nc(C)c(CNC(=O)C2C=CC(c3cccc(C(F)(F)F)c3)=C3CCN(C(=O)NC(C)(C)C)CC32)s1
• InChI: InChI=1S/C28H33F3N4O2S/c1-16-24(38-17(2)33-16)14-32-25(36)22-10-9-20(18-7-6-8-19(13-18)28(29,30)31)21-11-12-35(15-23(21)22)26(37)34-27(3,4)5/h6-10,13,22-23H,11-12,14-15H2,1-5H3,(H,32,36)(H,34,37)
• InChIKey: RQTAMUPSFFBLPW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449455) is 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is Cc1nc(C)c(CNC(=O)C2C=CC(c3cccc(C(F)(F)F)c3)=C3CCN(C(=O)NC(C)(C)C)CC32)s1.

What is the InChIKey of 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

The InChIKey is RQTAMUPSFFBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-16-24(38-17(2)33-16)14-32-25(36)22-10-9-20(18-7-6-8-19(13-18)28(29,30)31)21-11-12-35(15-23(21)22)26(37)34-27(3,4)5/h6-10,13,22-23H,11-12,14-15H2,1-5H3,(H,32,36)(H,34,37).

What are the key properties of 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-8-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).