3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate

C27H25F3N2O4 — CID 28639227

IUPAC3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)21-9-4-10-23(18-21)32-26(35)20-11-13-22(14-12-20)31-24(33)15-16-25(34)36-17-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-14,18H,5,8,15-17H2,(H,31,33)(H,32,35)
InChIKeyCDDAZLPDQGKHKJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.85
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate

3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate (PubChem CID 28639227) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
PubChem CID28639227
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)21-9-4-10-23(18-21)32-26(35)20-11-13-22(14-12-20)31-24(33)15-16-25(34)36-17-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-14,18H,5,8,15-17H2,(H,31,33)(H,32,35)
InChIKeyCDDAZLPDQGKHKJ-UHFFFAOYSA-N
XLogP5.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
4-[3-(4-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795283
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
CID 17260342
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate (CID 28639227) is 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate is O=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate?
The InChIKey is CDDAZLPDQGKHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)21-9-4-10-23(18-21)32-26(35)20-11-13-22(14-12-20)31-24(33)15-16-25(34)36-17-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-14,18H,5,8,15-17H2,(H,31,33)(H,32,35).
What are the key properties of 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate?
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate has a molecular weight of 498.50 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate is sourced from PubChem (CID 28639227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).