4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide

C20H21ClFN3O3 — CID 138736339

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C)nc1
InChIInChI=1S/C20H21ClFN3O3/c1-13(20(27)25-11-15-4-3-14(2)24-10-15)7-8-23-19(26)12-28-16-5-6-17(21)18(22)9-16/h3-6,9-10H,1,7-8,11-12H2,2H3,(H,23,26)(H,25,27)
InChIKeyZIMAXCUPQDGLLE-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.94
Rot. Bonds9

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide (PubChem CID 138736339) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide
PubChem CID138736339
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C)nc1
InChIInChI=1S/C20H21ClFN3O3/c1-13(20(27)25-11-15-4-3-14(2)24-10-15)7-8-23-19(26)12-28-16-5-6-17(21)18(22)9-16/h3-6,9-10H,1,7-8,11-12H2,2H3,(H,23,26)(H,25,27)
InChIKeyZIMAXCUPQDGLLE-UHFFFAOYSA-N
XLogP2.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
CID 138736376
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide
CID 166896229
2-(4-chloro-3-fluorophenoxy)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)but-3-enyl]acetamide
CID 167268053
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
CID 155265235
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 155264774
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-fluorobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 155264479
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264848
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide (CID 138736339) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1ccc(C)nc1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The InChIKey is ZIMAXCUPQDGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-13(20(27)25-11-15-4-3-14(2)24-10-15)7-8-23-19(26)12-28-16-5-6-17(21)18(22)9-16/h3-6,9-10H,1,7-8,11-12H2,2H3,(H,23,26)(H,25,27).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide has a molecular weight of 405.86 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide is sourced from PubChem (CID 138736339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).