[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone

C45H43F2N3O4 — CID 53361230

IUPAC[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)CC3)cc2)cc1
InChIInChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-25-20-32-6-8-33(9-7-32)29-49-21-23-50(24-22-49)45(51)37-11-10-36-27-40(17-14-35(36)26-37)54-43-19-18-41(28-48-43)53-30-38-4-3-5-42(46)44(38)47/h3-19,26-28,31H,20-25,29-30H2,1-2H3
InChIKeyRGEYVPHQFIGVCK-UHFFFAOYSA-N
MW727.85 g/mol
LogP9.59
Rot. Bonds13

About [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone

[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 53361230) has the molecular formula C45H43F2N3O4 and a molecular weight of 727.85 g/mol. Its IUPAC name is [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone
PubChem CID53361230
Molecular FormulaC45H43F2N3O4
Molecular Weight727.85 g/mol
Exact Mass727.32
IUPAC Name[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)CC3)cc2)cc1
InChIInChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-25-20-32-6-8-33(9-7-32)29-49-21-23-50(24-22-49)45(51)37-11-10-36-27-40(17-14-35(36)26-37)54-43-19-18-41(28-48-43)53-30-38-4-3-5-42(46)44(38)47/h3-19,26-28,31H,20-25,29-30H2,1-2H3
InChIKeyRGEYVPHQFIGVCK-UHFFFAOYSA-N
XLogP9.59
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone (CID 53361230) is [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone is CC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)CC3)cc2)cc1.
What is the InChIKey of [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is RGEYVPHQFIGVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-25-20-32-6-8-33(9-7-32)29-49-21-23-50(24-22-49)45(51)37-11-10-36-27-40(17-14-35(36)26-37)54-43-19-18-41(28-48-43)53-30-38-4-3-5-42(46)44(38)47/h3-19,26-28,31H,20-25,29-30H2,1-2H3.
What are the key properties of [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone?
[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 727.85 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).