[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C42H46F3N5O4 — CID 54351624

IUPAC[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C42H46F3N5O4/c1-52-37-23-29(24-38(53-2)39(37)54-3)40(51)49-19-6-17-42(27-49,30-11-14-33(44)34(45)25-30)18-22-48-20-15-32(16-21-48)46-41-47-35-7-4-5-8-36(35)50(41)26-28-9-12-31(43)13-10-28/h4-5,7-14,23-25,32H,6,15-22,26-27H2,1-3H3,(H,46,47)
InChIKeyUGEJUDPDMWUBGO-UHFFFAOYSA-N
MW741.86 g/mol
LogP7.67
Rot. Bonds12

About [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54351624) has the molecular formula C42H46F3N5O4 and a molecular weight of 741.86 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID54351624
Molecular FormulaC42H46F3N5O4
Molecular Weight741.86 g/mol
Exact Mass741.35
IUPAC Name[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C42H46F3N5O4/c1-52-37-23-29(24-38(53-2)39(37)54-3)40(51)49-19-6-17-42(27-49,30-11-14-33(44)34(45)25-30)18-22-48-20-15-32(16-21-48)46-41-47-35-7-4-5-8-36(35)50(41)26-28-9-12-31(43)13-10-28/h4-5,7-14,23-25,32H,6,15-22,26-27H2,1-3H3,(H,46,47)
InChIKeyUGEJUDPDMWUBGO-UHFFFAOYSA-N
XLogP7.67
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54351624) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is UGEJUDPDMWUBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N5O4/c1-52-37-23-29(24-38(53-2)39(37)54-3)40(51)49-19-6-17-42(27-49,30-11-14-33(44)34(45)25-30)18-22-48-20-15-32(16-21-48)46-41-47-35-7-4-5-8-36(35)50(41)26-28-9-12-31(43)13-10-28/h4-5,7-14,23-25,32H,6,15-22,26-27H2,1-3H3,(H,46,47).
What are the key properties of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 741.86 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54351624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).