methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate

C25H21F3N2O4 — CID 22492252

IUPACmethyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)CN(C(=O)Cc1cc(F)cc(F)c1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O4/c1-34-25(33)16-30(21-5-3-2-4-6-21)24(32)15-29(22-9-7-18(26)8-10-22)23(31)13-17-11-19(27)14-20(28)12-17/h2-12,14H,13,15-16H2,1H3
InChIKeyZDDCXLOABUSDRK-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.89
Rot. Bonds8

About methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate

methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate (PubChem CID 22492252) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate
PubChem CID22492252
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Namemethyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)CN(C(=O)Cc1cc(F)cc(F)c1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O4/c1-34-25(33)16-30(21-5-3-2-4-6-21)24(32)15-29(22-9-7-18(26)8-10-22)23(31)13-17-11-19(27)14-20(28)12-17/h2-12,14H,13,15-16H2,1H3
InChIKeyZDDCXLOABUSDRK-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate (CID 22492252) is methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate is COC(=O)CN(C(=O)CN(C(=O)Cc1cc(F)cc(F)c1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate?
The InChIKey is ZDDCXLOABUSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-34-25(33)16-30(21-5-3-2-4-6-21)24(32)15-29(22-9-7-18(26)8-10-22)23(31)13-17-11-19(27)14-20(28)12-17/h2-12,14H,13,15-16H2,1H3.
What are the key properties of methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate?
methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate has a molecular weight of 470.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate is sourced from PubChem (CID 22492252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).