[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C45H49F2N7O4 — CID 54502198

IUPAC[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4C(Cc4ccccc4)c4ncc[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C45H49F2N7O4/c1-56-39-26-31(27-40(57-2)41(39)58-3)43(55)53-24-18-45(29-53,32-13-14-34(46)35(47)28-32)17-23-52-21-15-33(16-22-52)50-44-51-36-11-7-8-12-37(36)54(44)38(42-48-19-20-49-42)25-30-9-5-4-6-10-30/h4-14,19-20,26-28,33,38H,15-18,21-25,29H2,1-3H3,(H,48,49)(H,50,51)
InChIKeyYDFBUHNZUBELMP-UHFFFAOYSA-N
MW789.93 g/mol
LogP7.65
Rot. Bonds14

About [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54502198) has the molecular formula C45H49F2N7O4 and a molecular weight of 789.93 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID54502198
Molecular FormulaC45H49F2N7O4
Molecular Weight789.93 g/mol
Exact Mass789.38
IUPAC Name[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4C(Cc4ccccc4)c4ncc[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C45H49F2N7O4/c1-56-39-26-31(27-40(57-2)41(39)58-3)43(55)53-24-18-45(29-53,32-13-14-34(46)35(47)28-32)17-23-52-21-15-33(16-22-52)50-44-51-36-11-7-8-12-37(36)54(44)38(42-48-19-20-49-42)25-30-9-5-4-6-10-30/h4-14,19-20,26-28,33,38H,15-18,21-25,29H2,1-3H3,(H,48,49)(H,50,51)
InChIKeyYDFBUHNZUBELMP-UHFFFAOYSA-N
XLogP7.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54502198) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4C(Cc4ccccc4)c4ncc[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YDFBUHNZUBELMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N7O4/c1-56-39-26-31(27-40(57-2)41(39)58-3)43(55)53-24-18-45(29-53,32-13-14-34(46)35(47)28-32)17-23-52-21-15-33(16-22-52)50-44-51-36-11-7-8-12-37(36)54(44)38(42-48-19-20-49-42)25-30-9-5-4-6-10-30/h4-14,19-20,26-28,33,38H,15-18,21-25,29H2,1-3H3,(H,48,49)(H,50,51).
What are the key properties of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 789.93 g/mol, XLogP of 7.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[1-(1H-imidazol-2-yl)-2-phenylethyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54502198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).