[(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C30H35F3N2O4 — CID 159045730

About [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 159045730) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 159045730
• Molecular Formula: C30H35F3N2O4
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.25
• IUPAC Name: [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: COC1COCCC1C[C@@H]1C[C@H]2OC(c3ccccc3)C[C@H]2[C@@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C30H35F3N2O4/c1-37-27-17-38-10-8-19(27)11-20-13-26-23(14-25(39-26)18-5-3-2-4-6-18)28(20)29(36)35-9-7-24-21(16-35)12-22(15-34-24)30(31,32)33/h2-6,12,15,19-20,23,25-28H,7-11,13-14,16-17H2,1H3/t19?,20-,23-,25?,26-,27?,28-/m1/s1
• InChIKey: JWPXMUMUNIHVOA-RMWAFAGUSA-N
• XLogP: 5.21
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 159045730) is [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1C[C@@H]1C[C@H]2OC(c3ccccc3)C[C@H]2[C@@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.

What is the InChIKey of [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is JWPXMUMUNIHVOA-RMWAFAGUSA-N. The full InChI is InChI=1S/C30H35F3N2O4/c1-37-27-17-38-10-8-19(27)11-20-13-26-23(14-25(39-26)18-5-3-2-4-6-18)28(20)29(36)35-9-7-24-21(16-35)12-22(15-34-24)30(31,32)33/h2-6,12,15,19-20,23,25-28H,7-11,13-14,16-17H2,1H3/t19?,20-,23-,25?,26-,27?,28-/m1/s1.

What are the key properties of [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 544.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 159045730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).