N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide

C54H38F12N4O9 — CID 20826457

IUPACN-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7cccc(C)c7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C54H38F12N4O9/c1-27-4-3-5-31(22-27)48(78)70-41-26-35(13-21-45(41)75)50(53(61,62)63,54(64,65)66)34-12-20-44(74)40(25-34)69-47(77)30-8-16-37(17-9-30)79-36-14-6-29(7-15-36)46(76)68-39-24-33(11-19-43(39)73)49(51(55,56)57,52(58,59)60)32-10-18-42(72)38(23-32)67-28(2)71/h3-26,72-75H,1-2H3,(H,67,71)(H,68,76)(H,69,77)(H,70,78)
InChIKeyAQHYKJVGOKJMNG-UHFFFAOYSA-N
MW1114.89 g/mol
LogP13.15
Rot. Bonds13

About N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide

N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide (PubChem CID 20826457) has the molecular formula C54H38F12N4O9 and a molecular weight of 1114.89 g/mol. Its IUPAC name is N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide
PubChem CID20826457
Molecular FormulaC54H38F12N4O9
Molecular Weight1114.89 g/mol
Exact Mass1114.24
IUPAC NameN-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7cccc(C)c7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C54H38F12N4O9/c1-27-4-3-5-31(22-27)48(78)70-41-26-35(13-21-45(41)75)50(53(61,62)63,54(64,65)66)34-12-20-44(74)40(25-34)69-47(77)30-8-16-37(17-9-30)79-36-14-6-29(7-15-36)46(76)68-39-24-33(11-19-43(39)73)49(51(55,56)57,52(58,59)60)32-10-18-42(72)38(23-32)67-28(2)71/h3-26,72-75H,1-2H3,(H,67,71)(H,68,76)(H,69,77)(H,70,78)
InChIKeyAQHYKJVGOKJMNG-UHFFFAOYSA-N
XLogP13.15
TPSA206.55 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.89
LogP ≤ 513.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide (CID 20826457) is N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide is CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7cccc(C)c7)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-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide?
The InChIKey is AQHYKJVGOKJMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F12N4O9/c1-27-4-3-5-31(22-27)48(78)70-41-26-35(13-21-45(41)75)50(53(61,62)63,54(64,65)66)34-12-20-44(74)40(25-34)69-47(77)30-8-16-37(17-9-30)79-36-14-6-29(7-15-36)46(76)68-39-24-33(11-19-43(39)73)49(51(55,56)57,52(58,59)60)32-10-18-42(72)38(23-32)67-28(2)71/h3-26,72-75H,1-2H3,(H,67,71)(H,68,76)(H,69,77)(H,70,78).
What are the key properties of N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide?
N-[5-[2-[3-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide has a molecular weight of 1114.89 g/mol, XLogP of 13.15, 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-[[4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-methylbenzamide is sourced from PubChem (CID 20826457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).