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

C38H44FN7O4 — CID 20642290

IUPAC[3-(4-fluorophenyl)-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)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C38H44FN7O4/c1-48-32-22-26(23-33(49-2)35(32)50-3)36(47)45-21-15-38(25-45,27-8-10-28(39)11-9-27)14-20-44-18-12-29(13-19-44)42-37-43-30-6-4-5-7-31(30)46(37)24-34-40-16-17-41-34/h4-11,16-17,22-23,29H,12-15,18-21,24-25H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyCMFSRTZGDFQDFK-UHFFFAOYSA-N
MW681.81 g/mol
LogP5.72
Rot. Bonds12

About [3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 20642290) has the molecular formula C38H44FN7O4 and a molecular weight of 681.81 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID20642290
Molecular FormulaC38H44FN7O4
Molecular Weight681.81 g/mol
Exact Mass681.34
IUPAC Name[3-(4-fluorophenyl)-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)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C38H44FN7O4/c1-48-32-22-26(23-33(49-2)35(32)50-3)36(47)45-21-15-38(25-45,27-8-10-28(39)11-9-27)14-20-44-18-12-29(13-19-44)42-37-43-30-6-4-5-7-31(30)46(37)24-34-40-16-17-41-34/h4-11,16-17,22-23,29H,12-15,18-21,24-25H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyCMFSRTZGDFQDFK-UHFFFAOYSA-N
XLogP5.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 20642290) is [3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(4-fluorophenyl)-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 CMFSRTZGDFQDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN7O4/c1-48-32-22-26(23-33(49-2)35(32)50-3)36(47)45-21-15-38(25-45,27-8-10-28(39)11-9-27)14-20-44-18-12-29(13-19-44)42-37-43-30-6-4-5-7-31(30)46(37)24-34-40-16-17-41-34/h4-11,16-17,22-23,29H,12-15,18-21,24-25H2,1-3H3,(H,40,41)(H,42,43).
What are the key properties of [3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 681.81 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-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 20642290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).