(4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C26H26ClF3N2O4 — CID 24747492

About (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747492) has the molecular formula C26H26ClF3N2O4 and a molecular weight of 522.95 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
• PubChem CID: 24747492
• Molecular Formula: C26H26ClF3N2O4
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.15
• IUPAC Name: (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
• SMILES: COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[C@H]3C2=O)cc1OC
• InChI: InChI=1S/C26H26ClF3N2O4/c1-35-21-9-6-15(12-22(21)36-2)14-32-11-10-16-4-3-5-18(23(16)25(32)34)24(33)31-17-7-8-20(27)19(13-17)26(28,29)30/h3-4,6-9,12-13,16,18,23H,5,10-11,14H2,1-2H3,(H,31,33)/t16-,18-,23+/m1/s1
• InChIKey: CKTQSZLJZDVMBM-UQNRQAKVSA-N
• XLogP: 5.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The IUPAC name of (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747492) is (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

What is the SMILES notation for (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The canonical SMILES for (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[C@H]3C2=O)cc1OC.

What is the InChIKey of (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The InChIKey is CKTQSZLJZDVMBM-UQNRQAKVSA-N. The full InChI is InChI=1S/C26H26ClF3N2O4/c1-35-21-9-6-15(12-22(21)36-2)14-32-11-10-16-4-3-5-18(23(16)25(32)34)24(33)31-17-7-8-20(27)19(13-17)26(28,29)30/h3-4,6-9,12-13,16,18,23H,5,10-11,14H2,1-2H3,(H,31,33)/t16-,18-,23+/m1/s1.

What are the key properties of (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

(4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 522.95 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).