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

C20H21ClFN3O3 — CID 166896229

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1cnccc1C
InChIInChI=1S/C20H21ClFN3O3/c1-13-5-7-23-10-15(13)11-25-20(27)14(2)6-8-24-19(26)12-28-16-3-4-17(21)18(22)9-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyGVWHENHQZUYDDI-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.94
Rot. Bonds9

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

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide (PubChem CID 166896229) 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-[(4-methyl-3-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide
PubChem CID166896229
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1cnccc1C
InChIInChI=1S/C20H21ClFN3O3/c1-13-5-7-23-10-15(13)11-25-20(27)14(2)6-8-24-19(26)12-28-16-3-4-17(21)18(22)9-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyGVWHENHQZUYDDI-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'}

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Related Compounds

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 138736339
N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidenebutanamide
CID 138736376
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
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604
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]-2-phenylacetamide
CID 138632411
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
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-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide (CID 166896229) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCc1cnccc1C.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide?
The InChIKey is GVWHENHQZUYDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-13-5-7-23-10-15(13)11-25-20(27)14(2)6-8-24-19(26)12-28-16-3-4-17(21)18(22)9-16/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-methyl-3-pyridinyl)methyl]butanamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-[(4-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-[(4-methyl-3-pyridinyl)methyl]butanamide is sourced from PubChem (CID 166896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).