tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C23H28FN3O4 — CID 108918187

IUPACtert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1cccc(F)c1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-10-5-4-8-17(19)14-25-20(28)12-11-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyVGVBQVXKSKZLMV-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918187) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918187
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Nametert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1cccc(F)c1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-10-5-4-8-17(19)14-25-20(28)12-11-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyVGVBQVXKSKZLMV-UHFFFAOYSA-N
XLogP3.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918187) is tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)CCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is VGVBQVXKSKZLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-10-5-4-8-17(19)14-25-20(28)12-11-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 429.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).