1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

C31H37F6N3O5 — CID 87980934

About 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 87980934) has the molecular formula C31H37F6N3O5 and a molecular weight of 645.64 g/mol. Its IUPAC name is 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 87980934
• Molecular Formula: C31H37F6N3O5
• Molecular Weight: 645.64 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4F)CC2N(C2CCCCC2)CC3)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36F3N3O3.C2HF3O2/c1-37-23-11-8-18(16-24(23)38-2)29-13-12-19(17-25(29)35(15-14-29)20-6-4-3-5-7-20)33-28(36)34-22-10-9-21(30)26(31)27(22)32;3-2(4,5)1(6)7/h8-11,16,19-20,25H,3-7,12-15,17H2,1-2H3,(H2,33,34,36);(H,6,7)
• InChIKey: VKFDCJUZWBITAR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	6.77
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-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 87980934) is 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4F)CC2N(C2CCCCC2)CC3)cc1OC.O=C(O)C(F)(F)F.

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

The InChIKey is VKFDCJUZWBITAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3.C2HF3O2/c1-37-23-11-8-18(16-24(23)38-2)29-13-12-19(17-25(29)35(15-14-29)20-6-4-3-5-7-20)33-28(36)34-22-10-9-21(30)26(31)27(22)32;3-2(4,5)1(6)7/h8-11,16,19-20,25H,3-7,12-15,17H2,1-2H3,(H2,33,34,36);(H,6,7).

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

1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 645.64 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87980934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).