methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate

C27H21FN2O4 — CID 20601402

IUPACmethyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H21FN2O4/c1-33-27(32)21-5-2-4-20(16-21)19-9-7-18(8-10-19)17-30-25(31)24-6-3-15-29-26(24)34-23-13-11-22(28)12-14-23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyXMWSDROGHNRLKW-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.40
Rot. Bonds7

About methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate

methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate (PubChem CID 20601402) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
PubChem CID20601402
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Namemethyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H21FN2O4/c1-33-27(32)21-5-2-4-20(16-21)19-9-7-18(8-10-19)17-30-25(31)24-6-3-15-29-26(24)34-23-13-11-22(28)12-14-23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyXMWSDROGHNRLKW-UHFFFAOYSA-N
XLogP5.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate (CID 20601402) is methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is XMWSDROGHNRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-33-27(32)21-5-2-4-20(16-21)19-9-7-18(8-10-19)17-30-25(31)24-6-3-15-29-26(24)34-23-13-11-22(28)12-14-23/h2-16H,17H2,1H3,(H,30,31).
What are the key properties of methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 456.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 20601402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).