2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide

C21H26ClFN4O5 — CID 162689786

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCOC3CCC3)o2)NC1
InChIInChI=1S/C21H26ClFN4O5/c22-16-6-5-15(10-17(16)23)31-12-19(28)25-13-4-7-18(24-11-13)20-26-27-21(32-20)30-9-8-29-14-2-1-3-14/h5-6,10,13-14,18,24H,1-4,7-9,11-12H2,(H,25,28)/t13-,18+/m0/s1
InChIKeyTWQKTRGPWRFCNJ-SCLBCKFNSA-N
MW468.91 g/mol
LogP2.80
Rot. Bonds10

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide (PubChem CID 162689786) has the molecular formula C21H26ClFN4O5 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
PubChem CID162689786
Molecular FormulaC21H26ClFN4O5
Molecular Weight468.91 g/mol
Exact Mass468.16
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCOC3CCC3)o2)NC1
InChIInChI=1S/C21H26ClFN4O5/c22-16-6-5-15(10-17(16)23)31-12-19(28)25-13-4-7-18(24-11-13)20-26-27-21(32-20)30-9-8-29-14-2-1-3-14/h5-6,10,13-14,18,24H,1-4,7-9,11-12H2,(H,25,28)/t13-,18+/m0/s1
InChIKeyTWQKTRGPWRFCNJ-SCLBCKFNSA-N
XLogP2.80
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234829
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-[(2,2-difluorocyclopropyl)methoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234692
2-[3-chloro-4-(difluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234235
2-[3-methoxy-4-(trifluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234076
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]acetamide
CID 165399649
2-(4-chloro-3-fluorophenoxy)-N-[1-(2-cyclobutyloxyacetyl)piperidin-4-yl]acetamide
CID 139517542
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]piperidin-3-yl]acetamide
CID 169220644
4-chloro-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]benzamide
CID 163263691
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
2-(4-chloro-3-fluorophenoxy)-N-[2-(2-cyclobutyloxyacetyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 139517541
tert-butyl (2R,5S)-5-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]-2-[5-(3,3,3-trifluoropropoxy)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate;2-[3-methoxy-4-(trifluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 175746323
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]-2-cyclobutyloxyacetamide
CID 139517457

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide (CID 162689786) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCOC3CCC3)o2)NC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The InChIKey is TWQKTRGPWRFCNJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H26ClFN4O5/c22-16-6-5-15(10-17(16)23)31-12-19(28)25-13-4-7-18(24-11-13)20-26-27-21(32-20)30-9-8-29-14-2-1-3-14/h5-6,10,13-14,18,24H,1-4,7-9,11-12H2,(H,25,28)/t13-,18+/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide has a molecular weight of 468.91 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 162689786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).