2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide

C21H20ClF2N3O4 — CID 138632385

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
SMILESCc1ccc(OCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)c(F)n1
InChIInChI=1S/C21H20ClF2N3O4/c1-12-3-6-17(20(24)25-12)31-10-18(28)26-13-8-21(2,9-13)27-19(29)11-30-14-4-5-15(22)16(23)7-14/h3-8H,9-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyBTMGDAQTADFPBA-UHFFFAOYSA-N
MW451.86 g/mol
LogP3.06
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide (PubChem CID 138632385) has the molecular formula C21H20ClF2N3O4 and a molecular weight of 451.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
PubChem CID138632385
Molecular FormulaC21H20ClF2N3O4
Molecular Weight451.86 g/mol
Exact Mass451.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
SMILESCc1ccc(OCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)c(F)n1
InChIInChI=1S/C21H20ClF2N3O4/c1-12-3-6-17(20(24)25-12)31-10-18(28)26-13-8-21(2,9-13)27-19(29)11-30-14-4-5-15(22)16(23)7-14/h3-8H,9-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyBTMGDAQTADFPBA-UHFFFAOYSA-N
XLogP3.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
CID 138632288
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3-chlorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
CID 155302885
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
CID 155302750
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
CID 138632294
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[[3-(dimethylamino)phenyl]methoxy]acetamide
CID 155303192
N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 138632654
2-(4-chloro-3-fluorophenoxy)-N-[6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-3-pyridinyl]acetamide
CID 139571859
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(6-methylpyrazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159629571
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide (CID 138632385) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide is Cc1ccc(OCC(=O)NC2=CC(C)(NC(=O)COc3ccc(Cl)c(F)c3)C2)c(F)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide?
The InChIKey is BTMGDAQTADFPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4/c1-12-3-6-17(20(24)25-12)31-10-18(28)26-13-8-21(2,9-13)27-19(29)11-30-14-4-5-15(22)16(23)7-14/h3-8H,9-11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide has a molecular weight of 451.86 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide is sourced from PubChem (CID 138632385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).