N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide

C53H36F12N4O9 — CID 20826459

IUPACN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C53H36F12N4O9/c1-27(70)66-37-23-31(11-19-41(37)71)48(50(54,55)56,51(57,58)59)32-12-21-43(73)39(25-32)68-46(76)29-7-15-35(16-8-29)78-36-17-9-30(10-18-36)47(77)69-40-26-34(14-22-44(40)74)49(52(60,61)62,53(63,64)65)33-13-20-42(72)38(24-33)67-45(75)28-5-3-2-4-6-28/h2-26,71-74H,1H3,(H,66,70)(H,67,75)(H,68,76)(H,69,77)
InChIKeyGCPFUVLUNJUZIC-UHFFFAOYSA-N
MW1100.87 g/mol
LogP12.84
Rot. Bonds13

About N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide (PubChem CID 20826459) has the molecular formula C53H36F12N4O9 and a molecular weight of 1100.87 g/mol. Its IUPAC name is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide
PubChem CID20826459
Molecular FormulaC53H36F12N4O9
Molecular Weight1100.87 g/mol
Exact Mass1100.23
IUPAC NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C53H36F12N4O9/c1-27(70)66-37-23-31(11-19-41(37)71)48(50(54,55)56,51(57,58)59)32-12-21-43(73)39(25-32)68-46(76)29-7-15-35(16-8-29)78-36-17-9-30(10-18-36)47(77)69-40-26-34(14-22-44(40)74)49(52(60,61)62,53(63,64)65)33-13-20-42(72)38(24-33)67-45(75)28-5-3-2-4-6-28/h2-26,71-74H,1H3,(H,66,70)(H,67,75)(H,68,76)(H,69,77)
InChIKeyGCPFUVLUNJUZIC-UHFFFAOYSA-N
XLogP12.84
TPSA206.55 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.87
LogP ≤ 512.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide?
The IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide (CID 20826459) is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide is CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide?
The InChIKey is GCPFUVLUNJUZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36F12N4O9/c1-27(70)66-37-23-31(11-19-41(37)71)48(50(54,55)56,51(57,58)59)32-12-21-43(73)39(25-32)68-46(76)29-7-15-35(16-8-29)78-36-17-9-30(10-18-36)47(77)69-40-26-34(14-22-44(40)74)49(52(60,61)62,53(63,64)65)33-13-20-42(72)38(24-33)67-45(75)28-5-3-2-4-6-28/h2-26,71-74H,1H3,(H,66,70)(H,67,75)(H,68,76)(H,69,77).
What are the key properties of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide?
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide has a molecular weight of 1100.87 g/mol, XLogP of 12.84, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 20826459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).