(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C17H13Cl2F3N2O3 — CID 40811109

IUPAC(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13Cl2F3N2O3/c1-8(27-13-6-9(18)2-3-10(13)19)17(26)23-7-14(25)24-12-5-4-11(20)15(21)16(12)22/h2-6,8H,7H2,1H3,(H,23,26)(H,24,25)/t8-/m0/s1
InChIKeyYXKXCIKCPXELTA-QMMMGPOBSA-N
MW421.20 g/mol
LogP3.93
Rot. Bonds6

About (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 40811109) has the molecular formula C17H13Cl2F3N2O3 and a molecular weight of 421.20 g/mol. Its IUPAC name is (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID40811109
Molecular FormulaC17H13Cl2F3N2O3
Molecular Weight421.20 g/mol
Exact Mass420.03
IUPAC Name(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13Cl2F3N2O3/c1-8(27-13-6-9(18)2-3-10(13)19)17(26)23-7-14(25)24-12-5-4-11(20)15(21)16(12)22/h2-6,8H,7H2,1H3,(H,23,26)(H,24,25)/t8-/m0/s1
InChIKeyYXKXCIKCPXELTA-QMMMGPOBSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-dichlorophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 2110698
2-(3-acetylphenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51141716
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55380388
2-(2,5-dichlorophenoxy)-N-(3-methylbutyl)propanamide
CID 115279930
(2S)-2-(2,5-dichlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 7269908
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2527865
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
(2R)-2-(2,5-dichlorophenoxy)-N-(4-fluorophenyl)propanamide
CID 7185247
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 40811109) is (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is YXKXCIKCPXELTA-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O3/c1-8(27-13-6-9(18)2-3-10(13)19)17(26)23-7-14(25)24-12-5-4-11(20)15(21)16(12)22/h2-6,8H,7H2,1H3,(H,23,26)(H,24,25)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 421.20 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 40811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).