[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C19H16F4N2O4 — CID 27310320

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F4N2O4/c20-14-5-7-15(8-6-14)25(10-9-16(24)26)17(27)11-29-18(28)12-1-3-13(4-2-12)19(21,22)23/h1-8H,9-11H2,(H2,24,26)
InChIKeyHQCQFKGTZAAQAE-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.91
Rot. Bonds7

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 27310320) has the molecular formula C19H16F4N2O4 and a molecular weight of 412.34 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID27310320
Molecular FormulaC19H16F4N2O4
Molecular Weight412.34 g/mol
Exact Mass412.10
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F4N2O4/c20-14-5-7-15(8-6-14)25(10-9-16(24)26)17(27)11-29-18(28)12-1-3-13(4-2-12)19(21,22)23/h1-8H,9-11H2,(H2,24,26)
InChIKeyHQCQFKGTZAAQAE-UHFFFAOYSA-N
XLogP2.91
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46681292
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
3-(4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)propanamide
CID 17419918
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448882
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 26966135
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 27310320) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is NC(=O)CCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is HQCQFKGTZAAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O4/c20-14-5-7-15(8-6-14)25(10-9-16(24)26)17(27)11-29-18(28)12-1-3-13(4-2-12)19(21,22)23/h1-8H,9-11H2,(H2,24,26).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 412.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 27310320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).