4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid

C25H39F3IN3O8 — CID 155088997

IUPAC4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCC1(COI)CCN(C(=O)CCCCCNC(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H39F3IN3O8/c26-25(27,28)23(38)31-14-6-1-3-7-19(33)30-13-5-2-4-8-20(34)32-15-11-24(12-16-32,18-40-29)17-39-22(37)10-9-21(35)36/h1-18H2,(H,30,33)(H,31,38)(H,35,36)
InChIKeyRGIIHKRGHBIZEZ-UHFFFAOYSA-N
MW693.50 g/mol
LogP3.29
Rot. Bonds19

About 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 155088997) has the molecular formula C25H39F3IN3O8 and a molecular weight of 693.50 g/mol. Its IUPAC name is 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID155088997
Molecular FormulaC25H39F3IN3O8
Molecular Weight693.50 g/mol
Exact Mass693.17
IUPAC Name4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCC1(COI)CCN(C(=O)CCCCCNC(=O)CCCCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H39F3IN3O8/c26-25(27,28)23(38)31-14-6-1-3-7-19(33)30-13-5-2-4-8-20(34)32-15-11-24(12-16-32,18-40-29)17-39-22(37)10-9-21(35)36/h1-18H2,(H,30,33)(H,31,38)(H,35,36)
InChIKeyRGIIHKRGHBIZEZ-UHFFFAOYSA-N
XLogP3.29
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 155088997) is 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCC1(COI)CCN(C(=O)CCCCCNC(=O)CCCCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is RGIIHKRGHBIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3IN3O8/c26-25(27,28)23(38)31-14-6-1-3-7-19(33)30-13-5-2-4-8-20(34)32-15-11-24(12-16-32,18-40-29)17-39-22(37)10-9-21(35)36/h1-18H2,(H,30,33)(H,31,38)(H,35,36).
What are the key properties of 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 693.50 g/mol, XLogP of 3.29, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(iodooxymethyl)-1-[6-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]hexanoyl]piperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 155088997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).