(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

C27H34F6N4O — CID 163536279

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (PubChem CID 163536279) has the molecular formula C27H34F6N4O and a molecular weight of 544.58 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
• PubChem CID: 163536279
• Molecular Formula: C27H34F6N4O
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.26
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
• SMILES: C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C
• InChI: InChI=1S/C27H34F6N4O/c1-18(8-6-16-25(38,26(28,29)30)27(31,32)33)21-12-13-22-19(11-7-15-24(21,22)2)14-17-37-35-23(34-36-37)20-9-4-3-5-10-20/h3-5,9-10,14,18,21-22,38H,6-8,11-13,15-17H2,1-2H3/b19-14+/t18-,21-,22+,24-/m1/s1
• InChIKey: LYHSZIOXGYKRMG-JFYYGKOMSA-N
• XLogP: 7.14
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (CID 163536279) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4)n3)CCC[C@]12C.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The InChIKey is LYHSZIOXGYKRMG-JFYYGKOMSA-N. The full InChI is InChI=1S/C27H34F6N4O/c1-18(8-6-16-25(38,26(28,29)30)27(31,32)33)21-12-13-22-19(11-7-15-24(21,22)2)14-17-37-35-23(34-36-37)20-9-4-3-5-10-20/h3-5,9-10,14,18,21-22,38H,6-8,11-13,15-17H2,1-2H3/b19-14+/t18-,21-,22+,24-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 544.58 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(5-phenyltetrazol-2-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 163536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).