N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide

C31H24F2N4O4 — CID 135555935

IUPACN-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc3nc(/C(C(=O)c4cccc(O)c4)=C(\O)c4cc(F)cc(F)c4)[nH]c3c2)cc1
InChIInChI=1S/C31H24F2N4O4/c1-17(38)35-23-7-5-18(6-8-23)16-34-24-9-10-26-27(15-24)37-31(36-26)28(29(40)19-3-2-4-25(39)13-19)30(41)20-11-21(32)14-22(33)12-20/h2-15,34,39,41H,16H2,1H3,(H,35,38)(H,36,37)/b30-28-
InChIKeyFGXAPSUURRDQLB-HYOGKJQXSA-N
MW554.55 g/mol
LogP6.43
Rot. Bonds8

About N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide

N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide (PubChem CID 135555935) has the molecular formula C31H24F2N4O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide
PubChem CID135555935
Molecular FormulaC31H24F2N4O4
Molecular Weight554.55 g/mol
Exact Mass554.18
IUPAC NameN-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc3nc(/C(C(=O)c4cccc(O)c4)=C(\O)c4cc(F)cc(F)c4)[nH]c3c2)cc1
InChIInChI=1S/C31H24F2N4O4/c1-17(38)35-23-7-5-18(6-8-23)16-34-24-9-10-26-27(15-24)37-31(36-26)28(29(40)19-3-2-4-25(39)13-19)30(41)20-11-21(32)14-22(33)12-20/h2-15,34,39,41H,16H2,1H3,(H,35,38)(H,36,37)/b30-28-
InChIKeyFGXAPSUURRDQLB-HYOGKJQXSA-N
XLogP6.43
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide (CID 135555935) is N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNc2ccc3nc(/C(C(=O)c4cccc(O)c4)=C(\O)c4cc(F)cc(F)c4)[nH]c3c2)cc1.
What is the InChIKey of N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide?
The InChIKey is FGXAPSUURRDQLB-HYOGKJQXSA-N. The full InChI is InChI=1S/C31H24F2N4O4/c1-17(38)35-23-7-5-18(6-8-23)16-34-24-9-10-26-27(15-24)37-31(36-26)28(29(40)19-3-2-4-25(39)13-19)30(41)20-11-21(32)14-22(33)12-20/h2-15,34,39,41H,16H2,1H3,(H,35,38)(H,36,37)/b30-28-.
What are the key properties of N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide?
N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide has a molecular weight of 554.55 g/mol, XLogP of 6.43, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-[(E)-1-(3,5-difluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 135555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).