methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate

C22H18F3N3O4 — CID 171717454

IUPACmethyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)Nc1ccc(C(=O)c2ncc[nH]2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O4/c1-32-21(31)17(13-2-6-15(7-3-13)22(23,24)25)12-18(29)28-16-8-4-14(5-9-16)19(30)20-26-10-11-27-20/h2-11,17H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyILXDPLQAGWCVLX-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.94
Rot. Bonds7

About methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate

methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 171717454) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID171717454
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Namemethyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)Nc1ccc(C(=O)c2ncc[nH]2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O4/c1-32-21(31)17(13-2-6-15(7-3-13)22(23,24)25)12-18(29)28-16-8-4-14(5-9-16)19(30)20-26-10-11-27-20/h2-11,17H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyILXDPLQAGWCVLX-UHFFFAOYSA-N
XLogP3.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate
CID 177378649
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
3-(4-chlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 167840355
3-acetamido-3-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46689046
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118535078
2-(4-acetylphenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2621495
(3S)-3-acetamido-3-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26700777
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate (CID 171717454) is methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)C(CC(=O)Nc1ccc(C(=O)c2ncc[nH]2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is ILXDPLQAGWCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-32-21(31)17(13-2-6-15(7-3-13)22(23,24)25)12-18(29)28-16-8-4-14(5-9-16)19(30)20-26-10-11-27-20/h2-11,17H,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate?
methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 445.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 171717454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).