methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate

C22H23F3N2O4 — CID 11495796

IUPACmethyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4/c1-21(2,27-18(28)12-22(23,24)25)20(30)26-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(29)31-3/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyVXWUBIQOYBQHGZ-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.60
Rot. Bonds7

About methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate (PubChem CID 11495796) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
PubChem CID11495796
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Namemethyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4/c1-21(2,27-18(28)12-22(23,24)25)20(30)26-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(29)31-3/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyVXWUBIQOYBQHGZ-UHFFFAOYSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate (CID 11495796) is methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The InChIKey is VXWUBIQOYBQHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2,27-18(28)12-22(23,24)25)20(30)26-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(29)31-3/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate has a molecular weight of 436.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-methyl-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11495796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).