[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

C21H22FN3O5 — CID 24686110

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O5/c1-14-4-3-5-15(10-14)21(29)23-11-20(28)30-13-19(27)25(2)12-18(26)24-17-8-6-16(22)7-9-17/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyZSDSKIXOFPDHTM-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.50
Rot. Bonds8

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 24686110) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID24686110
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O5/c1-14-4-3-5-15(10-14)21(29)23-11-20(28)30-13-19(27)25(2)12-18(26)24-17-8-6-16(22)7-9-17/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyZSDSKIXOFPDHTM-UHFFFAOYSA-N
XLogP1.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (CID 24686110) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is ZSDSKIXOFPDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-14-4-3-5-15(10-14)21(29)23-11-20(28)30-13-19(27)25(2)12-18(26)24-17-8-6-16(22)7-9-17/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,26).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 415.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 24686110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).