[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate

C23H25F3N2O4 — CID 24631108

IUPAC[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H25F3N2O4/c1-14(27-21(31)22(2,3)4)20(30)32-18(15-9-6-5-7-10-15)19(29)28-17-12-8-11-16(13-17)23(24,25)26/h5-14,18H,1-4H3,(H,27,31)(H,28,29)
InChIKeyQRNMCKSZMHLTTP-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.48
Rot. Bonds6

About [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 24631108) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
PubChem CID24631108
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H25F3N2O4/c1-14(27-21(31)22(2,3)4)20(30)32-18(15-9-6-5-7-10-15)19(29)28-17-12-8-11-16(13-17)23(24,25)26/h5-14,18H,1-4H3,(H,27,31)(H,28,29)
InChIKeyQRNMCKSZMHLTTP-UHFFFAOYSA-N
XLogP4.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-methoxypyridine-3-carboxylate
CID 55556432
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5022068
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18278250
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2126354
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate (CID 24631108) is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate is CC(NC(=O)C(C)(C)C)C(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is QRNMCKSZMHLTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(27-21(31)22(2,3)4)20(30)32-18(15-9-6-5-7-10-15)19(29)28-17-12-8-11-16(13-17)23(24,25)26/h5-14,18H,1-4H3,(H,27,31)(H,28,29).
What are the key properties of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 450.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 24631108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).