[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C26H36F3N3O2 — CID 10480261

About [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 10480261) has the molecular formula C26H36F3N3O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 10480261
• Molecular Formula: C26H36F3N3O2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.28
• IUPAC Name: [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](NC2C3CCCC2COC3)C1
• InChI: InChI=1S/C26H36F3N3O2/c1-16(2)25(8-6-21(11-25)31-23-17-4-3-5-18(23)15-34-14-17)24(33)32-9-7-22-19(13-32)10-20(12-30-22)26(27,28)29/h10,12,16-18,21,23,31H,3-9,11,13-15H2,1-2H3/t17?,18?,21-,23?,25+/m1/s1
• InChIKey: KEJFNOBFUUKOIA-BSJBHKPUSA-N
• XLogP: 4.58
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 10480261) is [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](NC2C3CCCC2COC3)C1.

What is the InChIKey of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is KEJFNOBFUUKOIA-BSJBHKPUSA-N. The full InChI is InChI=1S/C26H36F3N3O2/c1-16(2)25(8-6-21(11-25)31-23-17-4-3-5-18(23)15-34-14-17)24(33)32-9-7-22-19(13-32)10-20(12-30-22)26(27,28)29/h10,12,16-18,21,23,31H,3-9,11,13-15H2,1-2H3/t17?,18?,21-,23?,25+/m1/s1.

What are the key properties of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 479.59 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 10480261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).