[(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C24H29F6N3O2 — CID 142826461

About [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 142826461) has the molecular formula C24H29F6N3O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 142826461
• Molecular Formula: C24H29F6N3O2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.22
• IUPAC Name: [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: C=C(C(F)(F)F)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(C)C2CCOCC2)C1
• InChI: InChI=1S/C24H29F6N3O2/c1-15(23(25,26)27)22(7-3-19(12-22)32(2)18-5-9-35-10-6-18)21(34)33-8-4-20-16(14-33)11-17(13-31-20)24(28,29)30/h11,13,18-19H,1,3-10,12,14H2,2H3/t19-,22+/m1/s1
• InChIKey: SVUPRRZZEXTKKQ-KNQAVFIVSA-N
• XLogP: 4.75
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 142826461) is [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is C=C(C(F)(F)F)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(C)C2CCOCC2)C1.

What is the InChIKey of [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is SVUPRRZZEXTKKQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H29F6N3O2/c1-15(23(25,26)27)22(7-3-19(12-22)32(2)18-5-9-35-10-6-18)21(34)33-8-4-20-16(14-33)11-17(13-31-20)24(28,29)30/h11,13,18-19H,1,3-10,12,14H2,2H3/t19-,22+/m1/s1.

What are the key properties of [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 505.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[methyl(oxan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 142826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).