ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C96H88F36N4O12 — CID 158728160

About ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 158728160) has the molecular formula C96H88F36N4O12 and a molecular weight of 2173.70 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 158728160
• Molecular Formula: C96H88F36N4O12
• Molecular Weight: 2173.70 g/mol
• Exact Mass: 2172.58
• IUPAC Name: ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H]([C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H]([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
• InChI: InChI=1S/4C24H22F9NO3/c4*1-3-16-11-18(20(35)12-7-14(23(28,29)30)9-15(8-12)24(31,32)33)17-10-13(22(25,26)27)5-6-19(17)34(16)21(36)37-4-2/h4*5-10,16,18,20,35H,3-4,11H2,1-2H3/t16-,18+,20+;16-,18+,20-;16-,18-,20+;16-,18-,20-/m1111/s1
• InChIKey: IKTPUPXJNZKDSE-XYQHBHDGSA-N
• XLogP: 30.82
• TPSA: 199.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.70
LogP ≤ 5	30.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 158728160) is ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H]([C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H]([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is IKTPUPXJNZKDSE-XYQHBHDGSA-N. The full InChI is InChI=1S/4C24H22F9NO3/c4*1-3-16-11-18(20(35)12-7-14(23(28,29)30)9-15(8-12)24(31,32)33)17-10-13(22(25,26)27)5-6-19(17)34(16)21(36)37-4-2/h4*5-10,16,18,20,35H,3-4,11H2,1-2H3/t16-,18+,20+;16-,18+,20-;16-,18-,20+;16-,18-,20-/m1111/s1.

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

ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 2173.70 g/mol, XLogP of 30.82, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4R)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 158728160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).