[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone

C32H34F2N6O4 — CID 118378640

IUPAC[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone
SMILESCOc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc7c(c6)OC(F)(F)O7)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H34F2N6O4/c1-42-29-7-3-22(18-35-29)20-38-10-8-23(9-11-38)24-4-5-25-26(17-24)37-30(36-25)31(41)40-14-12-39(13-15-40)19-21-2-6-27-28(16-21)44-32(33,34)43-27/h2-7,16-18,23H,8-15,19-20H2,1H3,(H,36,37)
InChIKeyMKUPLUBCIIGNHP-UHFFFAOYSA-N
MW604.66 g/mol
LogP4.63
Rot. Bonds7

About [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone

[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone (PubChem CID 118378640) has the molecular formula C32H34F2N6O4 and a molecular weight of 604.66 g/mol. Its IUPAC name is [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone
PubChem CID118378640
Molecular FormulaC32H34F2N6O4
Molecular Weight604.66 g/mol
Exact Mass604.26
IUPAC Name[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone
SMILESCOc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc7c(c6)OC(F)(F)O7)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H34F2N6O4/c1-42-29-7-3-22(18-35-29)20-38-10-8-23(9-11-38)24-4-5-25-26(17-24)37-30(36-25)31(41)40-14-12-39(13-15-40)19-21-2-6-27-28(16-21)44-32(33,34)43-27/h2-7,16-18,23H,8-15,19-20H2,1H3,(H,36,37)
InChIKeyMKUPLUBCIIGNHP-UHFFFAOYSA-N
XLogP4.63
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone?
The IUPAC name of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone (CID 118378640) is [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone.
What is the SMILES notation for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone?
The canonical SMILES for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone is COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc7c(c6)OC(F)(F)O7)CC5)[nH]c4c3)CC2)cn1.
What is the InChIKey of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone?
The InChIKey is MKUPLUBCIIGNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O4/c1-42-29-7-3-22(18-35-29)20-38-10-8-23(9-11-38)24-4-5-25-26(17-24)37-30(36-25)31(41)40-14-12-39(13-15-40)19-21-2-6-27-28(16-21)44-32(33,34)43-27/h2-7,16-18,23H,8-15,19-20H2,1H3,(H,36,37).
What are the key properties of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone?
[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone has a molecular weight of 604.66 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone is sourced from PubChem (CID 118378640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).