[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate

C19H15Cl2F3N2O4 — CID 17257992

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2F3N2O4/c20-12-2-4-13(5-3-12)25-16(27)7-8-18(29)30-10-17(28)26-15-9-11(19(22,23)24)1-6-14(15)21/h1-6,9H,7-8,10H2,(H,25,27)(H,26,28)
InChIKeyQGNTWAHHOFAQLX-UHFFFAOYSA-N
MW463.24 g/mol
LogP4.91
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate (PubChem CID 17257992) has the molecular formula C19H15Cl2F3N2O4 and a molecular weight of 463.24 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
PubChem CID17257992
Molecular FormulaC19H15Cl2F3N2O4
Molecular Weight463.24 g/mol
Exact Mass462.04
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2F3N2O4/c20-12-2-4-13(5-3-12)25-16(27)7-8-18(29)30-10-17(28)26-15-9-11(19(22,23)24)1-6-14(15)21/h1-6,9H,7-8,10H2,(H,25,27)(H,26,28)
InChIKeyQGNTWAHHOFAQLX-UHFFFAOYSA-N
XLogP4.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-anilino-2-oxoethyl) 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 17258688
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 17258860
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126187370
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318947
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-(2,5-dichlorophenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109040864
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxopentanoate
CID 8625714
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822825
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-fluoroanilino)propanamide
CID 109037746

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate (CID 17257992) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate?
The InChIKey is QGNTWAHHOFAQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O4/c20-12-2-4-13(5-3-12)25-16(27)7-8-18(29)30-10-17(28)26-15-9-11(19(22,23)24)1-6-14(15)21/h1-6,9H,7-8,10H2,(H,25,27)(H,26,28).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate has a molecular weight of 463.24 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 17257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).