ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate

C26H25FN2O4 — CID 60590432

IUPACethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-3-33-24(30)16-23(18-9-5-4-6-10-18)29-25(31)19-14-13-17(2)22(15-19)28-26(32)20-11-7-8-12-21(20)27/h4-15,23H,3,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyDIXRQHOWYZJEPQ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.81
Rot. Bonds8

About ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate

ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate (PubChem CID 60590432) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate
PubChem CID60590432
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Nameethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-3-33-24(30)16-23(18-9-5-4-6-10-18)29-25(31)19-14-13-17(2)22(15-19)28-26(32)20-11-7-8-12-21(20)27/h4-15,23H,3,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyDIXRQHOWYZJEPQ-UHFFFAOYSA-N
XLogP4.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorobenzoyl)amino]-N-[furan-2-yl(phenyl)methyl]-4-methylbenzamide
CID 55687173
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 55724377
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
N-(4-ethoxyphenyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 39707326
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
3-[(2-fluorobenzoyl)amino]-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methylbenzamide
CID 172670156
2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-2-methylpentanoic acid
CID 119192334
N-[(1S)-3-(5-chloro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 8502250
2-chloro-N-[3-(5-fluoro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 46797658
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate (CID 60590432) is ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1)c1ccccc1.
What is the InChIKey of ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate?
The InChIKey is DIXRQHOWYZJEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-3-33-24(30)16-23(18-9-5-4-6-10-18)29-25(31)19-14-13-17(2)22(15-19)28-26(32)20-11-7-8-12-21(20)27/h4-15,23H,3,16H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate?
ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate has a molecular weight of 448.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 60590432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).