1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

C26H29F6N3O5 — CID 11959921

About 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 11959921) has the molecular formula C26H29F6N3O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 11959921
• Molecular Formula: C26H29F6N3O5
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4F)C[C@@H]2CN(C)C3)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O3.C2HF3O2/c1-30-12-15-10-16(28-23(31)29-18-6-5-17(25)21(26)22(18)27)8-9-24(15,13-30)14-4-7-19(32-2)20(11-14)33-3;3-2(4,5)1(6)7/h4-7,11,15-16H,8-10,12-13H2,1-3H3,(H2,28,29,31);(H,6,7)/t15-,16-,24+;/m1./s1
• InChIKey: RRNKAPCUDZPAQG-ZHMRBPTBSA-N
• XLogP: 4.93
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 11959921) is 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4F)C[C@@H]2CN(C)C3)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is RRNKAPCUDZPAQG-ZHMRBPTBSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C2HF3O2/c1-30-12-15-10-16(28-23(31)29-18-6-5-17(25)21(26)22(18)27)8-9-24(15,13-30)14-4-7-19(32-2)20(11-14)33-3;3-2(4,5)1(6)7/h4-7,11,15-16H,8-10,12-13H2,1-3H3,(H2,28,29,31);(H,6,7)/t15-,16-,24+;/m1./s1.

What are the key properties of 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?

1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 577.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11959921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).