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

C33H33F6N5O5 — CID 11643305

About 5-[2-[[3-cyano-5-(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-cyano-5-(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 11643305) has the molecular formula C33H33F6N5O5 and a molecular weight of 693.64 g/mol. Its IUPAC name is 5-[2-[[3-cyano-5-(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-cyano-5-(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: 11643305
• Molecular Formula: C33H33F6N5O5
• Molecular Weight: 693.64 g/mol
• Exact Mass: 693.24
• IUPAC Name: 5-[2-[[3-cyano-5-(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#N)cc(C(F)(F)F)c2)c2ncc(OCCCCC(=O)O)cn2)C[C@H]1CC
• InChI: InChI=1S/C33H33F6N5O5/c1-3-24-15-28(26-14-22(32(34,35)36)8-9-27(26)44(24)31(47)48-4-2)43(19-21-11-20(16-40)12-23(13-21)33(37,38)39)30-41-17-25(18-42-30)49-10-6-5-7-29(45)46/h8-9,11-14,17-18,24,28H,3-7,10,15,19H2,1-2H3,(H,45,46)/t24-,28+/m1/s1
• InChIKey: PVTHRWDRPZZJGL-YWEHKCAJSA-N
• XLogP: 7.91
• TPSA: 128.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-cyano-5-(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-cyano-5-(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 11643305) is 5-[2-[[3-cyano-5-(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-cyano-5-(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-cyano-5-(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#N)cc(C(F)(F)F)c2)c2ncc(OCCCCC(=O)O)cn2)C[C@H]1CC.

What is the InChIKey of 5-[2-[[3-cyano-5-(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 PVTHRWDRPZZJGL-YWEHKCAJSA-N. The full InChI is InChI=1S/C33H33F6N5O5/c1-3-24-15-28(26-14-22(32(34,35)36)8-9-27(26)44(24)31(47)48-4-2)43(19-21-11-20(16-40)12-23(13-21)33(37,38)39)30-41-17-25(18-42-30)49-10-6-5-7-29(45)46/h8-9,11-14,17-18,24,28H,3-7,10,15,19H2,1-2H3,(H,45,46)/t24-,28+/m1/s1.

What are the key properties of 5-[2-[[3-cyano-5-(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-cyano-5-(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 693.64 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-cyano-5-(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 11643305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).