ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C31H33F3N6O3 — CID 11635695

About ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11635695) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 11635695
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cccc(C#N)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC
• InChI: InChI=1S/C31H33F3N6O3/c1-3-24-16-28(26-15-23(31(32,33)34)8-9-27(26)40(24)30(41)43-4-2)39(20-22-7-5-6-21(14-22)17-35)29-36-18-25(19-37-29)38-10-12-42-13-11-38/h5-9,14-15,18-19,24,28H,3-4,10-13,16,20H2,1-2H3/t24-,28+/m1/s1
• InChIKey: JIXZRQDFYOGHII-YWEHKCAJSA-N
• XLogP: 6.10
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11635695) is ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cccc(C#N)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is JIXZRQDFYOGHII-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-24-16-28(26-15-23(31(32,33)34)8-9-27(26)40(24)30(41)43-4-2)39(20-22-7-5-6-21(14-22)17-35)29-36-18-25(19-37-29)38-10-12-42-13-11-38/h5-9,14-15,18-19,24,28H,3-4,10-13,16,20H2,1-2H3/t24-,28+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11635695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).