3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C44H53F3N4O8 — CID 126560938

IUPAC3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H53F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30,42,49,54H,1-3,6,9,15,17-26,31H2,(H,50,55)(H,52,53)
InChIKeyXEUGJYXFAFUCLD-UHFFFAOYSA-N
MW822.92 g/mol
LogP7.26
Rot. Bonds24

About 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 126560938) has the molecular formula C44H53F3N4O8 and a molecular weight of 822.92 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID126560938
Molecular FormulaC44H53F3N4O8
Molecular Weight822.92 g/mol
Exact Mass822.38
IUPAC Name3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H53F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30,42,49,54H,1-3,6,9,15,17-26,31H2,(H,50,55)(H,52,53)
InChIKeyXEUGJYXFAFUCLD-UHFFFAOYSA-N
XLogP7.26
TPSA151.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 126560938) is 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is XEUGJYXFAFUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30,42,49,54H,1-3,6,9,15,17-26,31H2,(H,50,55)(H,52,53).
What are the key properties of 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 822.92 g/mol, XLogP of 7.26, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 126560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).