2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

C20H19ClFN5O2 — CID 137491647

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESN#CC1CC(n2cc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)nn2)C1
InChIInChI=1S/C20H19ClFN5O2/c21-15-2-1-14(5-16(15)22)29-8-18(28)24-20-9-19(10-20,11-20)17-7-27(26-25-17)13-3-12(4-13)6-23/h1-2,5,7,12-13H,3-4,8-11H2,(H,24,28)
InChIKeyQLZLXRLWARBNEM-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.91
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 137491647) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID137491647
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESN#CC1CC(n2cc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)nn2)C1
InChIInChI=1S/C20H19ClFN5O2/c21-15-2-1-14(5-16(15)22)29-8-18(28)24-20-9-19(10-20,11-20)17-7-27(26-25-17)13-3-12(4-13)6-23/h1-2,5,7,12-13H,3-4,8-11H2,(H,24,28)
InChIKeyQLZLXRLWARBNEM-UHFFFAOYSA-N
XLogP2.91
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 167594459
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163279672
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-[3-[(5S)-5-cyclopentyl-4,5-dihydro-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491396
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579
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-[5-[(3-fluoro-4-methylphenoxy)methyl]-1H-imidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 162282428
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151291936

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 137491647) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is N#CC1CC(n2cc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)nn2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is QLZLXRLWARBNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-15-2-1-14(5-16(15)22)29-8-18(28)24-20-9-19(10-20,11-20)17-7-27(26-25-17)13-3-12(4-13)6-23/h1-2,5,7,12-13H,3-4,8-11H2,(H,24,28).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 415.86 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 137491647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).