2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H27F9N2O2 — CID 11706828

About 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11706828) has the molecular formula C26H27F9N2O2 and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 11706828
• Molecular Formula: C26H27F9N2O2
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@@H]1C[C@@H]([C@@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)C
• InChI: InChI=1S/C26H27F9N2O2/c1-4-18-11-20(22(36)14-7-16(25(30,31)32)9-17(8-14)26(33,34)35)19-10-15(24(27,28)29)5-6-21(19)37(18)23(38)39-12-13(2)3/h5-10,13,18,20,22H,4,11-12,36H2,1-3H3/t18-,20-,22+/m1/s1
• InChIKey: AUJAUESSKPZPMI-UZKOGDIHSA-N
• XLogP: 8.31
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11706828) is 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@@H]([C@@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)C.

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

The InChIKey is AUJAUESSKPZPMI-UZKOGDIHSA-N. The full InChI is InChI=1S/C26H27F9N2O2/c1-4-18-11-20(22(36)14-7-16(25(30,31)32)9-17(8-14)26(33,34)35)19-10-15(24(27,28)29)5-6-21(19)37(18)23(38)39-12-13(2)3/h5-10,13,18,20,22H,4,11-12,36H2,1-3H3/t18-,20-,22+/m1/s1.

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

2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 570.50 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11706828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).