5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid

C33H33F9N4O5 — CID 11664882

About 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid

5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid (PubChem CID 11664882) has the molecular formula C33H33F9N4O5 and a molecular weight of 736.63 g/mol. Its IUPAC name is 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid
• PubChem CID: 11664882
• Molecular Formula: C33H33F9N4O5
• Molecular Weight: 736.63 g/mol
• Exact Mass: 736.23
• IUPAC Name: 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCCC(=O)O)cn2)C[C@H]1CC
• InChI: InChI=1S/C33H33F9N4O5/c1-3-23-15-27(25-14-20(31(34,35)36)8-9-26(25)46(23)30(49)50-4-2)45(29-43-16-24(17-44-29)51-10-6-5-7-28(47)48)18-19-11-21(32(37,38)39)13-22(12-19)33(40,41)42/h8-9,11-14,16-17,23,27H,3-7,10,15,18H2,1-2H3,(H,47,48)/t23-,27+/m1/s1
• InChIKey: YYBKXZVZSCFGHL-KCWPFWIISA-N
• XLogP: 9.06
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.63
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid?

The IUPAC name of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid (CID 11664882) is 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid.

What is the SMILES notation for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid?

The canonical SMILES for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCCC(=O)O)cn2)C[C@H]1CC.

What is the InChIKey of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid?

The InChIKey is YYBKXZVZSCFGHL-KCWPFWIISA-N. The full InChI is InChI=1S/C33H33F9N4O5/c1-3-23-15-27(25-14-20(31(34,35)36)8-9-26(25)46(23)30(49)50-4-2)45(29-43-16-24(17-44-29)51-10-6-5-7-28(47)48)18-19-11-21(32(37,38)39)13-22(12-19)33(40,41)42/h8-9,11-14,16-17,23,27H,3-7,10,15,18H2,1-2H3,(H,47,48)/t23-,27+/m1/s1.

What are the key properties of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid?

5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid has a molecular weight of 736.63 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid is sourced from PubChem (CID 11664882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).