ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate

C30H32F6N4O5 — CID 11512984

About ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate

ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate (PubChem CID 11512984) has the molecular formula C30H32F6N4O5 and a molecular weight of 642.60 g/mol. Its IUPAC name is ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate
• PubChem CID: 11512984
• Molecular Formula: C30H32F6N4O5
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.23
• IUPAC Name: ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1coc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC(CC)N(C(=O)OCC)c3c2cc(C)nc3C)n1
• InChI: InChI=1S/C30H32F6N4O5/c1-6-21-13-24(22-9-16(4)37-17(5)25(22)40(21)28(42)44-8-3)39(27-38-23(15-45-27)26(41)43-7-2)14-18-10-19(29(31,32)33)12-20(11-18)30(34,35)36/h9-12,15,21,24H,6-8,13-14H2,1-5H3
• InChIKey: HKIAEXIBCRQFQU-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 98.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate?

The IUPAC name of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate (CID 11512984) is ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC(CC)N(C(=O)OCC)c3c2cc(C)nc3C)n1.

What is the InChIKey of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate?

The InChIKey is HKIAEXIBCRQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O5/c1-6-21-13-24(22-9-16(4)37-17(5)25(22)40(21)28(42)44-8-3)39(27-38-23(15-45-27)26(41)43-7-2)14-18-10-19(29(31,32)33)12-20(11-18)30(34,35)36/h9-12,15,21,24H,6-8,13-14H2,1-5H3.

What are the key properties of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate?

ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate has a molecular weight of 642.60 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11512984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).