[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C37H47F3N2O4 — CID 44533699

IUPAC[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1C[C@@H](Cc1ccnc2ccc(OC)cc12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H47F3N2O4/c1-5-7-8-9-13-21-42-22-19-28(27(6-2)26-42)23-32(24-29-18-20-41-34-17-16-31(44-3)25-33(29)34)46-35(43)36(45-4,37(38,39)40)30-14-11-10-12-15-30/h6,10-12,14-18,20,25,27-28,32H,2,5,7-9,13,19,21-24,26H2,1,3-4H3/t27-,28-,32-,36+/m0/s1
InChIKeyZMBZLVQBAXNAHS-IUXJBAHRSA-N
MW640.79 g/mol
LogP8.29
Rot. Bonds16

About [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44533699) has the molecular formula C37H47F3N2O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID44533699
Molecular FormulaC37H47F3N2O4
Molecular Weight640.79 g/mol
Exact Mass640.35
IUPAC Name[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1C[C@@H](Cc1ccnc2ccc(OC)cc12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H47F3N2O4/c1-5-7-8-9-13-21-42-22-19-28(27(6-2)26-42)23-32(24-29-18-20-41-34-17-16-31(44-3)25-33(29)34)46-35(43)36(45-4,37(38,39)40)30-14-11-10-12-15-30/h6,10-12,14-18,20,25,27-28,32H,2,5,7-9,13,19,21-24,26H2,1,3-4H3/t27-,28-,32-,36+/m0/s1
InChIKeyZMBZLVQBAXNAHS-IUXJBAHRSA-N
XLogP8.29
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44533699) is [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@H]1CN(CCCCCCC)CC[C@H]1C[C@@H](Cc1ccnc2ccc(OC)cc12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZMBZLVQBAXNAHS-IUXJBAHRSA-N. The full InChI is InChI=1S/C37H47F3N2O4/c1-5-7-8-9-13-21-42-22-19-28(27(6-2)26-42)23-32(24-29-18-20-41-34-17-16-31(44-3)25-33(29)34)46-35(43)36(45-4,37(38,39)40)30-14-11-10-12-15-30/h6,10-12,14-18,20,25,27-28,32H,2,5,7-9,13,19,21-24,26H2,1,3-4H3/t27-,28-,32-,36+/m0/s1.
What are the key properties of [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 640.79 g/mol, XLogP of 8.29, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44533699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).