ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C34H37F9N2O5 — CID 87924606

About ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 87924606) has the molecular formula C34H37F9N2O5 and a molecular weight of 724.66 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
• PubChem CID: 87924606
• Molecular Formula: C34H37F9N2O5
• Molecular Weight: 724.66 g/mol
• Exact Mass: 724.26
• IUPAC Name: ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3C(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)OC)C[C@H]2CC)CC1
• InChI: InChI=1S/C34H37F9N2O5/c1-4-25-17-28(44(31(48)49-3)18-20-12-23(33(38,39)40)15-24(13-20)34(41,42)43)26-16-22(32(35,36)37)10-11-27(26)45(25)30(47)21-8-6-19(7-9-21)14-29(46)50-5-2/h10-13,15-16,19,21,25,28H,4-9,14,17-18H2,1-3H3/t19?,21?,25-,28?/m1/s1
• InChIKey: YNPVOBOJPHWZBU-VXVFZURISA-N
• XLogP: 9.33
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.66
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 87924606) is ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3C(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)OC)C[C@H]2CC)CC1.

What is the InChIKey of ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The InChIKey is YNPVOBOJPHWZBU-VXVFZURISA-N. The full InChI is InChI=1S/C34H37F9N2O5/c1-4-25-17-28(44(31(48)49-3)18-20-12-23(33(38,39)40)15-24(13-20)34(41,42)43)26-16-22(32(35,36)37)10-11-27(26)45(25)30(47)21-8-6-19(7-9-21)14-29(46)50-5-2/h10-13,15-16,19,21,25,28H,4-9,14,17-18H2,1-3H3/t19?,21?,25-,28?/m1/s1.

What are the key properties of ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 724.66 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 87924606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).