ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane

C26H42F6N3O3+ — CID 142826581

About ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane

ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane (PubChem CID 142826581) has the molecular formula C26H42F6N3O3+ and a molecular weight of 558.63 g/mol. Its IUPAC name is ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane
• PubChem CID: 142826581
• Molecular Formula: C26H42F6N3O3+
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.31
• IUPAC Name: ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane
• SMILES: CC.CC(F)(F)F.CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@H](C)CCCNC1CCOCC1C)C2
• InChI: InChI=1S/C22H33F3N3O3.C2H3F3.C2H6/c1-15(5-4-8-26-19-7-10-31-14-16(19)2)21(29)27-9-6-20-17(12-27)11-18(22(23,24)25)13-28(20)30-3;1-2(3,4)5;1-2/h11,13,15-16,19,26H,4-10,12,14H2,1-3H3;1H3;1-2H3/q+1;;/t15-,16?,19?;;/m1../s1
• InChIKey: RYKCFDCVRCXWMC-RNSQECIESA-N
• XLogP: 4.96
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane?

The IUPAC name of ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane (CID 142826581) is ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane.

What is the SMILES notation for ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane?

The canonical SMILES for ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane is CC.CC(F)(F)F.CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@H](C)CCCNC1CCOCC1C)C2.

What is the InChIKey of ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane?

The InChIKey is RYKCFDCVRCXWMC-RNSQECIESA-N. The full InChI is InChI=1S/C22H33F3N3O3.C2H3F3.C2H6/c1-15(5-4-8-26-19-7-10-31-14-16(19)2)21(29)27-9-6-20-17(12-27)11-18(22(23,24)25)13-28(20)30-3;1-2(3,4)5;1-2/h11,13,15-16,19,26H,4-10,12,14H2,1-3H3;1H3;1-2H3/q+1;;/t15-,16?,19?;;/m1../s1.

What are the key properties of ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane?

ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane has a molecular weight of 558.63 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane is sourced from PubChem (CID 142826581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).