2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide

C19H17Cl2FN4O2 — CID 55843475

IUPAC2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C19H17Cl2FN4O2/c1-11(26-19(28)12-4-2-5-14(20)17(12)21)18(27)25-9-8-24-16-7-3-6-15(22)13(16)10-23/h2-7,11,24H,8-9H2,1H3,(H,25,27)(H,26,28)
InChIKeyLNKICBBWWFNZBO-UHFFFAOYSA-N
MW423.28 g/mol
LogP3.35
Rot. Bonds7

About 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide

2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 55843475) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
PubChem CID55843475
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC Name2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C19H17Cl2FN4O2/c1-11(26-19(28)12-4-2-5-14(20)17(12)21)18(27)25-9-8-24-16-7-3-6-15(22)13(16)10-23/h2-7,11,24H,8-9H2,1H3,(H,25,27)(H,26,28)
InChIKeyLNKICBBWWFNZBO-UHFFFAOYSA-N
XLogP3.35
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 47037719
2-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580716
2,3-dichloro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 55741094
(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 94491367
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95612502
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-2,3-dichlorobenzamide
CID 119588241
2,3-dichloro-N-[1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 166191071
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
CID 75373596
3-bromo-2-chloro-N-(2-cyano-3-fluorophenyl)benzamide
CID 103988714

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide (CID 55843475) is 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NCCNc1cccc(F)c1C#N.
What is the InChIKey of 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is LNKICBBWWFNZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c1-11(26-19(28)12-4-2-5-14(20)17(12)21)18(27)25-9-8-24-16-7-3-6-15(22)13(16)10-23/h2-7,11,24H,8-9H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 423.28 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55843475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).