2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide

C20H22ClFN4O4 — CID 138610575

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCc1cc(OCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n(C)n1
InChIInChI=1S/C20H22ClFN4O4/c1-12-5-18(26(2)25-12)30-8-17(28)24-20-9-19(10-20,11-20)23-16(27)7-29-13-3-4-14(21)15(22)6-13/h3-6H,7-11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFZPDCSZWRVFFQB-UHFFFAOYSA-N
MW436.87 g/mol
LogP1.89
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 138610575) has the molecular formula C20H22ClFN4O4 and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID138610575
Molecular FormulaC20H22ClFN4O4
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCc1cc(OCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n(C)n1
InChIInChI=1S/C20H22ClFN4O4/c1-12-5-18(26(2)25-12)30-8-17(28)24-20-9-19(10-20,11-20)23-16(27)7-29-13-3-4-14(21)15(22)6-13/h3-6H,7-11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFZPDCSZWRVFFQB-UHFFFAOYSA-N
XLogP1.89
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
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-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 155265185
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 155264573

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 138610575) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide is Cc1cc(OCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n(C)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is FZPDCSZWRVFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O4/c1-12-5-18(26(2)25-12)30-8-17(28)24-20-9-19(10-20,11-20)23-16(27)7-29-13-3-4-14(21)15(22)6-13/h3-6H,7-11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 436.87 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 138610575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).