ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H24F9N3O4 — CID 54479168

About ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54479168) has the molecular formula C26H24F9N3O4 and a molecular weight of 613.48 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 54479168
• Molecular Formula: C26H24F9N3O4
• Molecular Weight: 613.48 g/mol
• Exact Mass: 613.16
• IUPAC Name: ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(N)=O)C[C@H]1C1CC1
• InChI: InChI=1S/C26H24F9N3O4/c1-2-41-23(40)38-19-6-5-17(42-26(33,34)35)10-18(19)21(11-20(38)14-3-4-14)37(22(36)39)12-13-7-15(24(27,28)29)9-16(8-13)25(30,31)32/h5-10,14,20-21H,2-4,11-12H2,1H3,(H2,36,39)/t20-,21-/m0/s1
• InChIKey: XNTPEIJCWUZLPA-SFTDATJTSA-N
• XLogP: 7.39
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.48
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54479168) is ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(OC(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(N)=O)C[C@H]1C1CC1.

What is the InChIKey of ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is XNTPEIJCWUZLPA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H24F9N3O4/c1-2-41-23(40)38-19-6-5-17(42-26(33,34)35)10-18(19)21(11-20(38)14-3-4-14)37(22(36)39)12-13-7-15(24(27,28)29)9-16(8-13)25(30,31)32/h5-10,14,20-21H,2-4,11-12H2,1H3,(H2,36,39)/t20-,21-/m0/s1.

What are the key properties of ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 613.48 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54479168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).