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

C22H21F3N2O4 — CID 11546560

IUPACmethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H21F3N2O4/c1-31-19(29)17-5-3-2-4-16(17)15-8-6-14(7-9-15)13-26-20(30)21(10-11-21)27-18(28)12-22(23,24)25/h2-9H,10-13H2,1H3,(H,26,30)(H,27,28)
InChIKeySBYDVCNHRKXOCI-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.36
Rot. Bonds7

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

methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11546560) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11546560
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H21F3N2O4/c1-31-19(29)17-5-3-2-4-16(17)15-8-6-14(7-9-15)13-26-20(30)21(10-11-21)27-18(28)12-22(23,24)25/h2-9H,10-13H2,1H3,(H,26,30)(H,27,28)
InChIKeySBYDVCNHRKXOCI-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (CID 11546560) is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is SBYDVCNHRKXOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-31-19(29)17-5-3-2-4-16(17)15-8-6-14(7-9-15)13-26-20(30)21(10-11-21)27-18(28)12-22(23,24)25/h2-9H,10-13H2,1H3,(H,26,30)(H,27,28).
What are the key properties of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 434.41 g/mol, XLogP of 3.36, 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)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11546560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).