5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide

C34H36F4N2O6 — CID 172550846

About 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide

5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide (PubChem CID 172550846) has the molecular formula C34H36F4N2O6 and a molecular weight of 644.66 g/mol. Its IUPAC name is 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide
• PubChem CID: 172550846
• Molecular Formula: C34H36F4N2O6
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.25
• IUPAC Name: 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide
• SMILES: COc1ccc([C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)cc1C(=O)N[C@@H]1[C@@H](CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
• InChI: InChI=1S/C34H36F4N2O6/c1-44-28-9-4-17(24-14-45-32-27(41)15-46-31(24)32)11-23(28)33(43)40-30-20-7-6-19(21(20)10-16-2-3-16)22(30)13-29(42)39-18-5-8-26(35)25(12-18)34(36,37)38/h4-5,8-12,16,19-20,22,24,27,30-32,41H,2-3,6-7,13-15H2,1H3,(H,39,42)(H,40,43)/b21-10-/t19-,20+,22-,24-,27-,30-,31+,32+/m0/s1
• InChIKey: NDJNBMSBAYMQJU-WIBHLPJNSA-N
• XLogP: 5.21
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide?

The IUPAC name of 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide (CID 172550846) is 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide.

What is the SMILES notation for 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide?

The canonical SMILES for 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide is COc1ccc([C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)cc1C(=O)N[C@@H]1[C@@H](CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1.

What is the InChIKey of 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide?

The InChIKey is NDJNBMSBAYMQJU-WIBHLPJNSA-N. The full InChI is InChI=1S/C34H36F4N2O6/c1-44-28-9-4-17(24-14-45-32-27(41)15-46-31(24)32)11-23(28)33(43)40-30-20-7-6-19(21(20)10-16-2-3-16)22(30)13-29(42)39-18-5-8-26(35)25(12-18)34(36,37)38/h4-5,8-12,16,19-20,22,24,27,30-32,41H,2-3,6-7,13-15H2,1H3,(H,39,42)(H,40,43)/b21-10-/t19-,20+,22-,24-,27-,30-,31+,32+/m0/s1.

What are the key properties of 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide?

5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide has a molecular weight of 644.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide is sourced from PubChem (CID 172550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).