1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H25F9N2O4 — CID 87491940

About 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87491940) has the molecular formula C26H25F9N2O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87491940
• Molecular Formula: C26H25F9N2O4
• Molecular Weight: 608.53 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: [2H]C([2H])([2H])CC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OC([2H])([2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/i1D3,2D3,5D2
• InChIKey: CMSGWTNRGKRWGS-IXKWUQSXSA-N
• XLogP: 8.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87491940) is 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is [2H]C([2H])([2H])CC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OC([2H])([2H])C([2H])([2H])[2H].

What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is CMSGWTNRGKRWGS-IXKWUQSXSA-N. The full InChI is InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/i1D3,2D3,5D2.

What are the key properties of 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 608.53 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87491940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).