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

C41H47F9N6O5 — CID 90811685

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

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90811685) has the molecular formula C41H47F9N6O5 and a molecular weight of 874.85 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 90811685
• Molecular Formula: C41H47F9N6O5
• Molecular Weight: 874.85 g/mol
• Exact Mass: 874.35
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C41H47F9N6O5/c1-5-29-21-31(30-20-26(39(42,43)44)6-7-33(30)56(29)37(58)60-23-24-8-10-55(11-9-24)36(57)61-38(2,3)4)52-35-51-22-34(54-12-14-59-15-13-54)32(53-35)18-25-16-27(40(45,46)47)19-28(17-25)41(48,49)50/h6-7,16-17,19-20,22,24,29,31H,5,8-15,18,21,23H2,1-4H3,(H,51,52,53)/t29-,31+/m1/s1
• InChIKey: SXPPJAZMLARJDK-VEEOACQBSA-N
• XLogP: 9.89
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.85
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90811685) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]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 [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is SXPPJAZMLARJDK-VEEOACQBSA-N. The full InChI is InChI=1S/C41H47F9N6O5/c1-5-29-21-31(30-20-26(39(42,43)44)6-7-33(30)56(29)37(58)60-23-24-8-10-55(11-9-24)36(57)61-38(2,3)4)52-35-51-22-34(54-12-14-59-15-13-54)32(53-35)18-25-16-27(40(45,46)47)19-28(17-25)41(48,49)50/h6-7,16-17,19-20,22,24,29,31H,5,8-15,18,21,23H2,1-4H3,(H,51,52,53)/t29-,31+/m1/s1.

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

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 874.85 g/mol, XLogP of 9.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90811685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).