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

C20H19ClF4N4O3 — CID 163279672

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2
InChIInChI=1S/C20H19ClF4N4O3/c21-14-2-1-12(5-15(14)22)31-7-17(30)26-18-8-19(9-18,10-18)29-6-16(27-28-29)11-3-13(4-11)32-20(23,24)25/h1-2,5-6,11,13H,3-4,7-10H2,(H,26,30)
InChIKeyDQYDDQWRMKHVMI-UHFFFAOYSA-N
MW474.84 g/mol
LogP3.68
Rot. Bonds7

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

2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 163279672) has the molecular formula C20H19ClF4N4O3 and a molecular weight of 474.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID163279672
Molecular FormulaC20H19ClF4N4O3
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2
InChIInChI=1S/C20H19ClF4N4O3/c21-14-2-1-12(5-15(14)22)31-7-17(30)26-18-8-19(9-18,10-18)29-6-16(27-28-29)11-3-13(4-11)32-20(23,24)25/h1-2,5-6,11,13H,3-4,7-10H2,(H,26,30)
InChIKeyDQYDDQWRMKHVMI-UHFFFAOYSA-N
XLogP3.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-oxo-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-3-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491361
(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728199
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155254746
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155262052
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155634440
2-(4-chloro-3-fluorophenoxy)-N-[4-[4-[3-(trifluoromethoxy)cyclobutyl]imidazol-1-yl]cyclohexyl]acetamide
CID 167408969
N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 137480196
N-[3-[1-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 137491613
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-oxo-4-(trifluoromethoxymethyl)pyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491712
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-(trifluoromethyl)-2H-pyridin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151707399
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 163279672) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is DQYDDQWRMKHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O3/c21-14-2-1-12(5-15(14)22)31-7-17(30)26-18-8-19(9-18,10-18)29-6-16(27-28-29)11-3-13(4-11)32-20(23,24)25/h1-2,5-6,11,13H,3-4,7-10H2,(H,26,30).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 474.84 g/mol, XLogP of 3.68, 7 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-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 163279672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).