2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol

C24H35F6N3O3 — CID 142826455

About 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol

2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol (PubChem CID 142826455) has the molecular formula C24H35F6N3O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol
• PubChem CID: 142826455
• Molecular Formula: C24H35F6N3O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol
• SMILES: CCC(CCC(C)C(=O)N1CCc2ncc(C(F)(F)F)cc2C1)NC1CCOCC1.OCC(F)(F)F
• InChI: InChI=1S/C22H32F3N3O2.C2H3F3O/c1-3-18(27-19-7-10-30-11-8-19)5-4-15(2)21(29)28-9-6-20-16(14-28)12-17(13-26-20)22(23,24)25;3-2(4,5)1-6/h12-13,15,18-19,27H,3-11,14H2,1-2H3;6H,1H2
• InChIKey: OAXQLEVIANOMDD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol?

The IUPAC name of 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol (CID 142826455) is 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol.

What is the SMILES notation for 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol?

The canonical SMILES for 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol is CCC(CCC(C)C(=O)N1CCc2ncc(C(F)(F)F)cc2C1)NC1CCOCC1.OCC(F)(F)F.

What is the InChIKey of 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol?

The InChIKey is OAXQLEVIANOMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O2.C2H3F3O/c1-3-18(27-19-7-10-30-11-8-19)5-4-15(2)21(29)28-9-6-20-16(14-28)12-17(13-26-20)22(23,24)25;3-2(4,5)1-6/h12-13,15,18-19,27H,3-11,14H2,1-2H3;6H,1H2.

What are the key properties of 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol?

2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol has a molecular weight of 527.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-(oxan-4-ylamino)-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]heptan-1-one;2,2,2-trifluoroethanol is sourced from PubChem (CID 142826455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).