(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate

C31H36F3NO2 — CID 20808016

About (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate

(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate (PubChem CID 20808016) has the molecular formula C31H36F3NO2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
• PubChem CID: 20808016
• Molecular Formula: C31H36F3NO2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
• SMILES: CCCCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CC[C@H]2C1
• InChI: InChI=1S/C31H36F3NO2/c1-2-3-4-5-6-7-20-8-9-22-15-23(11-10-21(22)14-20)30-28(33)16-25(17-29(30)34)31(36)37-26-13-12-24(19-35)27(32)18-26/h12-13,16-18,20-23H,2-11,14-15H2,1H3/t20-,21-,22+,23?/m0/s1
• InChIKey: GKLROIGFBYAQLD-JYEDNEFCSA-N
• XLogP: 8.86
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?

The IUPAC name of (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate (CID 20808016) is (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate.

What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?

The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate is CCCCCCC[C@H]1CC[C@@H]2CC(c3c(F)cc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CC[C@H]2C1.

What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?

The InChIKey is GKLROIGFBYAQLD-JYEDNEFCSA-N. The full InChI is InChI=1S/C31H36F3NO2/c1-2-3-4-5-6-7-20-8-9-22-15-23(11-10-21(22)14-20)30-28(33)16-25(17-29(30)34)31(36)37-26-13-12-24(19-35)27(32)18-26/h12-13,16-18,20-23H,2-11,14-15H2,1H3/t20-,21-,22+,23?/m0/s1.

What are the key properties of (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate?

(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate has a molecular weight of 511.63 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 20808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).