[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate

C19H16ClF3N2O4 — CID 16565506

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O4/c1-11(24-17(27)12-6-3-2-4-7-12)18(28)29-10-15(26)25-16-13(19(21,22)23)8-5-9-14(16)20/h2-9,11H,10H2,1H3,(H,24,27)(H,25,26)/t11-/m0/s1
InChIKeyTVVKWEZWEIBHQZ-NSHDSACASA-N
MW428.79 g/mol
LogP3.66
Rot. Bonds6

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 16565506) has the molecular formula C19H16ClF3N2O4 and a molecular weight of 428.79 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID16565506
Molecular FormulaC19H16ClF3N2O4
Molecular Weight428.79 g/mol
Exact Mass428.08
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O4/c1-11(24-17(27)12-6-3-2-4-7-12)18(28)29-10-15(26)25-16-13(19(21,22)23)8-5-9-14(16)20/h2-9,11H,10H2,1H3,(H,24,27)(H,25,26)/t11-/m0/s1
InChIKeyTVVKWEZWEIBHQZ-NSHDSACASA-N
XLogP3.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
CID 46819628
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 18205833
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2468900
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamidopropanoate
CID 2468903
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
CID 7571839
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625515

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 16565506) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is TVVKWEZWEIBHQZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClF3N2O4/c1-11(24-17(27)12-6-3-2-4-7-12)18(28)29-10-15(26)25-16-13(19(21,22)23)8-5-9-14(16)20/h2-9,11H,10H2,1H3,(H,24,27)(H,25,26)/t11-/m0/s1.
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 428.79 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 16565506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).