methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate

C25H30FN3O4 — CID 68534920

IUPACmethyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)cc1OC1CCN(C)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-13-9-19(10-14-28)33-23-16-18(29-11-3-4-12-29)6-7-20(23)24(30)27-22-8-5-17(26)15-21(22)25(31)32-2/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,30)
InChIKeyVWFFCLJBJVBGTA-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.94
Rot. Bonds6

About methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate

methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate (PubChem CID 68534920) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
PubChem CID68534920
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Namemethyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)cc1OC1CCN(C)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-13-9-19(10-14-28)33-23-16-18(29-11-3-4-12-29)6-7-20(23)24(30)27-22-8-5-17(26)15-21(22)25(31)32-2/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,30)
InChIKeyVWFFCLJBJVBGTA-UHFFFAOYSA-N
XLogP3.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate (CID 68534920) is methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate is COC(=O)c1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)cc1OC1CCN(C)CC1.
What is the InChIKey of methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate?
The InChIKey is VWFFCLJBJVBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-28-13-9-19(10-14-28)33-23-16-18(29-11-3-4-12-29)6-7-20(23)24(30)27-22-8-5-17(26)15-21(22)25(31)32-2/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,30).
What are the key properties of methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate?
methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate has a molecular weight of 455.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate is sourced from PubChem (CID 68534920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).