N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide

C22H21Cl2FN2O4 — CID 155302750

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
SMILESCC1(NC(=O)COc2ccc(Cl)c(F)c2)C=C(NC(=O)CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C22H21Cl2FN2O4/c1-22(27-21(29)13-31-17-5-6-18(24)19(25)10-17)11-15(12-22)26-20(28)7-8-30-16-4-2-3-14(23)9-16/h2-6,9-11H,7-8,12-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyMFBLLAJYAHIXKE-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide (PubChem CID 155302750) has the molecular formula C22H21Cl2FN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
PubChem CID155302750
Molecular FormulaC22H21Cl2FN2O4
Molecular Weight467.32 g/mol
Exact Mass466.09
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
SMILESCC1(NC(=O)COc2ccc(Cl)c(F)c2)C=C(NC(=O)CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C22H21Cl2FN2O4/c1-22(27-21(29)13-31-17-5-6-18(24)19(25)10-17)11-15(12-22)26-20(28)7-8-30-16-4-2-3-14(23)9-16/h2-6,9-11H,7-8,12-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyMFBLLAJYAHIXKE-UHFFFAOYSA-N
XLogP4.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3-chlorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
CID 155302885
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
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-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
CID 138632294
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
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-[(3-chlorophenyl)methoxy]propanamide
CID 138610717
N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 138632654
N-(2-aminophenyl)-3-(4-chloro-3-fluorophenoxy)propanamide
CID 82717901
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
3-(3-chlorophenoxy)-N-(5-methyl-2-pyridinyl)propanamide
CID 47325752
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide (CID 155302750) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide is CC1(NC(=O)COc2ccc(Cl)c(F)c2)C=C(NC(=O)CCOc2cccc(Cl)c2)C1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide?
The InChIKey is MFBLLAJYAHIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O4/c1-22(27-21(29)13-31-17-5-6-18(24)19(25)10-17)11-15(12-22)26-20(28)7-8-30-16-4-2-3-14(23)9-16/h2-6,9-11H,7-8,12-13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide has a molecular weight of 467.32 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 155302750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).