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

C24H21F9N2O4 — CID 87491878

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C24H21F9N2O4/c1-3-16-10-19(17-9-13(22(25,26)27)4-5-18(17)35(16)20(36)37)34(21(38)39-2)11-12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h4-9,16,19H,3,10-11H2,1-2H3,(H,36,37)/i1D3,3D2
InChIKeyJRBOFAXVGHMLMM-WNWXXORZSA-N
MW577.45 g/mol
LogP7.72
Rot. Bonds5

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 87491878) has the molecular formula C24H21F9N2O4 and a molecular weight of 577.45 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID87491878
Molecular FormulaC24H21F9N2O4
Molecular Weight577.45 g/mol
Exact Mass577.17
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C24H21F9N2O4/c1-3-16-10-19(17-9-13(22(25,26)27)4-5-18(17)35(16)20(36)37)34(21(38)39-2)11-12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h4-9,16,19H,3,10-11H2,1-2H3,(H,36,37)/i1D3,3D2
InChIKeyJRBOFAXVGHMLMM-WNWXXORZSA-N
XLogP7.72
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 87491878) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is JRBOFAXVGHMLMM-WNWXXORZSA-N. The full InChI is InChI=1S/C24H21F9N2O4/c1-3-16-10-19(17-9-13(22(25,26)27)4-5-18(17)35(16)20(36)37)34(21(38)39-2)11-12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h4-9,16,19H,3,10-11H2,1-2H3,(H,36,37)/i1D3,3D2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 577.45 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 87491878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).