1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea

C25H29BrF3N3O3 — CID 91187090

About 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea

1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea (PubChem CID 91187090) has the molecular formula C25H29BrF3N3O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 91187090
• Molecular Formula: C25H29BrF3N3O3
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@]23CC[C@H](NC(=O)Nc4ccc(Br)cc4C(F)(F)F)C[C@@H]2CN(C)C3)cc1OC
• InChI: InChI=1S/C25H29BrF3N3O3/c1-32-13-16-10-18(30-23(33)31-20-6-5-17(26)12-19(20)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18+,24-/m1/s1
• InChIKey: XXVBQEBGIWCMHT-SDWUMEBZSA-N
• XLogP: 5.66
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea (CID 91187090) is 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea is COc1ccc([C@]23CC[C@H](NC(=O)Nc4ccc(Br)cc4C(F)(F)F)C[C@@H]2CN(C)C3)cc1OC.

What is the InChIKey of 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea?

The InChIKey is XXVBQEBGIWCMHT-SDWUMEBZSA-N. The full InChI is InChI=1S/C25H29BrF3N3O3/c1-32-13-16-10-18(30-23(33)31-20-6-5-17(26)12-19(20)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18+,24-/m1/s1.

What are the key properties of 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea?

1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea has a molecular weight of 556.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91187090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).