propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C28H32FN3O4 — CID 67322735

IUPACpropan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOc1cccc(F)c1COc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1
InChIInChI=1S/C28H32FN3O4/c1-20(2)36-28(33)23-9-6-12-30-27(23)32-15-13-31(14-16-32)18-21-7-4-8-22(17-21)35-19-24-25(29)10-5-11-26(24)34-3/h4-12,17,20H,13-16,18-19H2,1-3H3
InChIKeyVGBLFZCPLXPMCX-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.70
Rot. Bonds9

About propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322735) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322735
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Namepropan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOc1cccc(F)c1COc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1
InChIInChI=1S/C28H32FN3O4/c1-20(2)36-28(33)23-9-6-12-30-27(23)32-15-13-31(14-16-32)18-21-7-4-8-22(17-21)35-19-24-25(29)10-5-11-26(24)34-3/h4-12,17,20H,13-16,18-19H2,1-3H3
InChIKeyVGBLFZCPLXPMCX-UHFFFAOYSA-N
XLogP4.70
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322735) is propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is COc1cccc(F)c1COc1cccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)c1.
What is the InChIKey of propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VGBLFZCPLXPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-20(2)36-28(33)23-9-6-12-30-27(23)32-15-13-31(14-16-32)18-21-7-4-8-22(17-21)35-19-24-25(29)10-5-11-26(24)34-3/h4-12,17,20H,13-16,18-19H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).