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

C24H25F3N2O4 — CID 11641218

IUPACmethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1
InChIInChI=1S/C24H25F3N2O4/c1-33-21(31)19-7-3-2-6-18(19)17-10-8-16(9-11-17)15-28-22(32)23(12-4-5-13-23)29-20(30)14-24(25,26)27/h2-3,6-11H,4-5,12-15H2,1H3,(H,28,32)(H,29,30)
InChIKeyJYRYTSKKITUYMX-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.14
Rot. Bonds7

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

methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11641218) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11641218
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1
InChIInChI=1S/C24H25F3N2O4/c1-33-21(31)19-7-3-2-6-18(19)17-10-8-16(9-11-17)15-28-22(32)23(12-4-5-13-23)29-20(30)14-24(25,26)27/h2-3,6-11H,4-5,12-15H2,1H3,(H,28,32)(H,29,30)
InChIKeyJYRYTSKKITUYMX-UHFFFAOYSA-N
XLogP4.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.14
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)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate (CID 11641218) is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is JYRYTSKKITUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-33-21(31)19-7-3-2-6-18(19)17-10-8-16(9-11-17)15-28-22(32)23(12-4-5-13-23)29-20(30)14-24(25,26)27/h2-3,6-11H,4-5,12-15H2,1H3,(H,28,32)(H,29,30).
What are the key properties of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 462.47 g/mol, XLogP of 4.14, 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)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11641218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).