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

C38H43F2N7O4 — CID 20642283

IUPAC[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ncc[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C38H43F2N7O4/c1-49-32-20-25(21-33(50-2)35(32)51-3)36(48)46-19-13-38(24-46,26-8-9-28(39)29(40)22-26)12-18-45-16-10-27(11-17-45)43-37-44-30-6-4-5-7-31(30)47(37)23-34-41-14-15-42-34/h4-9,14-15,20-22,27H,10-13,16-19,23-24H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyCFZTZRUPZGHEKF-UHFFFAOYSA-N
MW699.80 g/mol
LogP5.86
Rot. Bonds12

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

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 20642283) has the molecular formula C38H43F2N7O4 and a molecular weight of 699.80 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID20642283
Molecular FormulaC38H43F2N7O4
Molecular Weight699.80 g/mol
Exact Mass699.33
IUPAC Name[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ncc[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C38H43F2N7O4/c1-49-32-20-25(21-33(50-2)35(32)51-3)36(48)46-19-13-38(24-46,26-8-9-28(39)29(40)22-26)12-18-45-16-10-27(11-17-45)43-37-44-30-6-4-5-7-31(30)47(37)23-34-41-14-15-42-34/h4-9,14-15,20-22,27H,10-13,16-19,23-24H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyCFZTZRUPZGHEKF-UHFFFAOYSA-N
XLogP5.86
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 20642283) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ncc[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-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CFZTZRUPZGHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N7O4/c1-49-32-20-25(21-33(50-2)35(32)51-3)36(48)46-19-13-38(24-46,26-8-9-28(39)29(40)22-26)12-18-45-16-10-27(11-17-45)43-37-44-30-6-4-5-7-31(30)47(37)23-34-41-14-15-42-34/h4-9,14-15,20-22,27H,10-13,16-19,23-24H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 699.80 g/mol, XLogP of 5.86, 12 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-(1H-imidazol-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 20642283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).