3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid

C37H42F3N3O8 — CID 59417748

IUPAC3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc(C(=O)N(C)OC)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C37H42F3N3O8/c1-41(50-4)35(46)26-11-12-28-29(22-43(30(28)20-26)21-24-8-6-5-7-9-24)36(47,37(38,39)40)23-42-16-14-27(15-17-42)51-34-31(48-2)18-25(10-13-33(44)45)19-32(34)49-3/h5-9,11-12,18-20,22,27,47H,10,13-17,21,23H2,1-4H3,(H,44,45)
InChIKeyLRHMSVRHIZXGRZ-UHFFFAOYSA-N
MW713.75 g/mol
LogP5.65
Rot. Bonds14

About 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid

3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid (PubChem CID 59417748) has the molecular formula C37H42F3N3O8 and a molecular weight of 713.75 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid
PubChem CID59417748
Molecular FormulaC37H42F3N3O8
Molecular Weight713.75 g/mol
Exact Mass713.29
IUPAC Name3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc(C(=O)N(C)OC)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C37H42F3N3O8/c1-41(50-4)35(46)26-11-12-28-29(22-43(30(28)20-26)21-24-8-6-5-7-9-24)36(47,37(38,39)40)23-42-16-14-27(15-17-42)51-34-31(48-2)18-25(10-13-33(44)45)19-32(34)49-3/h5-9,11-12,18-20,22,27,47H,10,13-17,21,23H2,1-4H3,(H,44,45)
InChIKeyLRHMSVRHIZXGRZ-UHFFFAOYSA-N
XLogP5.65
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid (CID 59417748) is 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc(C(=O)N(C)OC)ccc23)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid?
The InChIKey is LRHMSVRHIZXGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N3O8/c1-41(50-4)35(46)26-11-12-28-29(22-43(30(28)20-26)21-24-8-6-5-7-9-24)36(47,37(38,39)40)23-42-16-14-27(15-17-42)51-34-31(48-2)18-25(10-13-33(44)45)19-32(34)49-3/h5-9,11-12,18-20,22,27,47H,10,13-17,21,23H2,1-4H3,(H,44,45).
What are the key properties of 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid?
3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid has a molecular weight of 713.75 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 59417748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).