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

C28H25F9N2O6 — CID 21132547

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 21132547) has the molecular formula C28H25F9N2O6 and a molecular weight of 656.50 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 21132547
• Molecular Formula: C28H25F9N2O6
• Molecular Weight: 656.50 g/mol
• Exact Mass: 656.16
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: CCOC(=O)[C@H]1C[C@H]1C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C28H25F9N2O6/c1-3-45-23(40)18-10-17(18)22-11-21(19-9-14(26(29,30)31)4-5-20(19)39(22)24(41)42)38(25(43)44-2)12-13-6-15(27(32,33)34)8-16(7-13)28(35,36)37/h4-9,17-18,21-22H,3,10-12H2,1-2H3,(H,41,42)/t17-,18+,21?,22?/m1/s1
• InChIKey: NYKLRTVYAHOOTO-ADCVTAOUSA-N
• XLogP: 7.51
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.50
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 21132547) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-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-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCOC(=O)[C@H]1C[C@H]1C1CC(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-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is NYKLRTVYAHOOTO-ADCVTAOUSA-N. The full InChI is InChI=1S/C28H25F9N2O6/c1-3-45-23(40)18-10-17(18)22-11-21(19-9-14(26(29,30)31)4-5-20(19)39(22)24(41)42)38(25(43)44-2)12-13-6-15(27(32,33)34)8-16(7-13)28(35,36)37/h4-9,17-18,21-22H,3,10-12H2,1-2H3,(H,41,42)/t17-,18+,21?,22?/m1/s1.

What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 656.50 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 21132547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).