1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

C29H36F3N3O4 — CID 87979396

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87979396) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 87979396
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)C[C@@H]2N(C2CCOCC2)CC3)cc1OC
• InChI: InChI=1S/C29H36F3N3O4/c1-37-24-7-6-19(17-25(24)38-2)28-11-8-22(18-26(28)35(13-12-28)23-9-14-39-15-10-23)34-27(36)33-21-5-3-4-20(16-21)29(30,31)32/h3-7,16-17,22-23,26H,8-15,18H2,1-2H3,(H2,33,34,36)/t22-,26+,28+/m1/s1
• InChIKey: PVUUJCSYMMXVJD-ZEZZXZOMSA-N
• XLogP: 5.59
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87979396) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)C[C@@H]2N(C2CCOCC2)CC3)cc1OC.

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

The InChIKey is PVUUJCSYMMXVJD-ZEZZXZOMSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-37-24-7-6-19(17-25(24)38-2)28-11-8-22(18-26(28)35(13-12-28)23-9-14-39-15-10-23)34-27(36)33-21-5-3-4-20(16-21)29(30,31)32/h3-7,16-17,22-23,26H,8-15,18H2,1-2H3,(H2,33,34,36)/t22-,26+,28+/m1/s1.

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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 547.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87979396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).