methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate

C29H31F2N3O3 — CID 11526293

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2cccc(C(=O)NCCN3CCCCC3)c2)c(F)c1
InChIInChI=1S/C29H31F2N3O3/c1-37-29(36)27-24(9-6-10-25(27)30)20-11-12-22(26(31)18-20)19-33-23-8-5-7-21(17-23)28(35)32-13-16-34-14-3-2-4-15-34/h5-12,17-18,33H,2-4,13-16,19H2,1H3,(H,32,35)
InChIKeySDGDUANZVICKOO-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.25
Rot. Bonds9

About methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate (PubChem CID 11526293) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate
PubChem CID11526293
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2cccc(C(=O)NCCN3CCCCC3)c2)c(F)c1
InChIInChI=1S/C29H31F2N3O3/c1-37-29(36)27-24(9-6-10-25(27)30)20-11-12-22(26(31)18-20)19-33-23-8-5-7-21(17-23)28(35)32-13-16-34-14-3-2-4-15-34/h5-12,17-18,33H,2-4,13-16,19H2,1H3,(H,32,35)
InChIKeySDGDUANZVICKOO-UHFFFAOYSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate (CID 11526293) is methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNc2cccc(C(=O)NCCN3CCCCC3)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate?
The InChIKey is SDGDUANZVICKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c1-37-29(36)27-24(9-6-10-25(27)30)20-11-12-22(26(31)18-20)19-33-23-8-5-7-21(17-23)28(35)32-13-16-34-14-3-2-4-15-34/h5-12,17-18,33H,2-4,13-16,19H2,1H3,(H,32,35).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate has a molecular weight of 507.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylcarbamoyl)anilino]methyl]phenyl]benzoate is sourced from PubChem (CID 11526293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).