2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid

C28H30ClF6N5O4 — CID 87980107

About 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid

2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid (PubChem CID 87980107) has the molecular formula C28H30ClF6N5O4 and a molecular weight of 650.02 g/mol. Its IUPAC name is 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid
• PubChem CID: 87980107
• Molecular Formula: C28H30ClF6N5O4
• Molecular Weight: 650.02 g/mol
• Exact Mass: 649.19
• IUPAC Name: 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc([C@@]23CC[C@@H](/N=C(\NC#N)Nc4ccc(Cl)c(C(F)(F)F)c4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClF3N5O2.C2HF3O2/c1-35-11-10-25(16-4-7-21(36-2)22(12-16)37-3)9-8-18(14-23(25)35)34-24(32-15-31)33-17-5-6-20(27)19(13-17)26(28,29)30;3-2(4,5)1(6)7/h4-7,12-13,18,23H,8-11,14H2,1-3H3,(H2,32,33,34);(H,6,7)/t18-,23+,25+;/m1./s1
• InChIKey: WOEYVQYEQCLCKN-IABGVJQNSA-N
• XLogP: 6.04
• TPSA: 119.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.02
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid (CID 87980107) is 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](/N=C(\NC#N)Nc4ccc(Cl)c(C(F)(F)F)c4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid?

The InChIKey is WOEYVQYEQCLCKN-IABGVJQNSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2.C2HF3O2/c1-35-11-10-25(16-4-7-21(36-2)22(12-16)37-3)9-8-18(14-23(25)35)34-24(32-15-31)33-17-5-6-20(27)19(13-17)26(28,29)30;3-2(4,5)1(6)7/h4-7,12-13,18,23H,8-11,14H2,1-3H3,(H2,32,33,34);(H,6,7)/t18-,23+,25+;/m1./s1.

What are the key properties of 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid?

2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid has a molecular weight of 650.02 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanoguanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87980107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).