methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate

C23H23F3N2O4 — CID 11719314

IUPACmethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-32-20(30)18-6-3-2-5-17(18)16-9-7-15(8-10-16)14-27-21(31)22(11-4-12-22)28-19(29)13-23(24,25)26/h2-3,5-10H,4,11-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyVBYMLLYILIUSCD-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11719314) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11719314
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-32-20(30)18-6-3-2-5-17(18)16-9-7-15(8-10-16)14-27-21(31)22(11-4-12-22)28-19(29)13-23(24,25)26/h2-3,5-10H,4,11-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyVBYMLLYILIUSCD-UHFFFAOYSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

Mk-0686
CID 16102897
Bradykinin B1 receptor antagonist 1
CID 10151875
3,3''-Difluoro-4''-({[1-(3,3,3-trifluoro-propionylamino)-cyclopropanecarbonyl]-amino}-methyl)-biphenyl-2-carboxylic acid methyl ester
CID 44418930
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 10173772
Methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(perfluoropropanoyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10196170
methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10288906
Methyl 2-[4-[[[1-[(2,2-dichloroacetyl)amino]cyclopropanecarbonyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102883
methyl 2-[4-[(1R)-1-[[1-[(2-chloro-2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102896
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
methyl 4-chloro-2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44432186
Methyl 4''-{[({1-[(3,3,3-trifluoropropanoyl)amino]cyclopropyl}carbonyl)amino]methyl}-1,1''-biphenyl-2-carboxylate
CID 11546560
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid methyl ester
CID 49763685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate (CID 11719314) is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is VBYMLLYILIUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-32-20(30)18-6-3-2-5-17(18)16-9-7-15(8-10-16)14-27-21(31)22(11-4-12-22)28-19(29)13-23(24,25)26/h2-3,5-10H,4,11-14H2,1H3,(H,27,31)(H,28,29).
What are the key properties of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 448.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11719314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).