[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium

C37H34F4N7O3+ — CID 123811120

IUPAC[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
SMILESC#[N+]C(C(=O)Nc1cncc(F)c1CCC1CNC(c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33F4N7O3/c1-42-33(32(22-8-4-2-5-9-22)23-10-6-3-7-11-23)36(50)48-30-19-43-18-27(38)26(30)14-13-25-17-44-31(20-51-25)34-46-28-15-12-24(16-29(28)47-34)35(49)45-21-37(39,40)41/h1-12,15-16,18-19,25,31-33,44H,13-14,17,20-21H2,(H2-,45,46,47,48,49,50)/p+1
InChIKeyHVXFEOHQLGUKQX-UHFFFAOYSA-O
MW700.72 g/mol
LogP6.15
Rot. Bonds11

About [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium

[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium (PubChem CID 123811120) has the molecular formula C37H34F4N7O3+ and a molecular weight of 700.72 g/mol. Its IUPAC name is [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
PubChem CID123811120
Molecular FormulaC37H34F4N7O3+
Molecular Weight700.72 g/mol
Exact Mass700.27
IUPAC Name[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium
SMILESC#[N+]C(C(=O)Nc1cncc(F)c1CCC1CNC(c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33F4N7O3/c1-42-33(32(22-8-4-2-5-9-22)23-10-6-3-7-11-23)36(50)48-30-19-43-18-27(38)26(30)14-13-25-17-44-31(20-51-25)34-46-28-15-12-24(16-29(28)47-34)35(49)45-21-37(39,40)41/h1-12,15-16,18-19,25,31-33,44H,13-14,17,20-21H2,(H2-,45,46,47,48,49,50)/p+1
InChIKeyHVXFEOHQLGUKQX-UHFFFAOYSA-O
XLogP6.15
TPSA125.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The IUPAC name of [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium (CID 123811120) is [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium.
What is the SMILES notation for [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The canonical SMILES for [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium is C#[N+]C(C(=O)Nc1cncc(F)c1CCC1CNC(c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
The InChIKey is HVXFEOHQLGUKQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H33F4N7O3/c1-42-33(32(22-8-4-2-5-9-22)23-10-6-3-7-11-23)36(50)48-30-19-43-18-27(38)26(30)14-13-25-17-44-31(20-51-25)34-46-28-15-12-24(16-29(28)47-34)35(49)45-21-37(39,40)41/h1-12,15-16,18-19,25,31-33,44H,13-14,17,20-21H2,(H2-,45,46,47,48,49,50)/p+1.
What are the key properties of [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium?
[1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium has a molecular weight of 700.72 g/mol, XLogP of 6.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-fluoro-4-[2-[5-[6-(2,2,2-trifluoroethylcarbamoyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylidyneazanium is sourced from PubChem (CID 123811120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).