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2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

C25H22Cl2FN3O4 — CID 155717353

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESC[C@@H]1C[C@H](c2nnc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)o2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H22Cl2FN3O4/c1-13-6-20(34-19-5-2-14(26)7-16(13)19)22-30-31-23(35-22)24-10-25(11-24,12-24)29-21(32)9-33-15-3-4-17(27)18(28)8-15/h2-5,7-8,13,20H,6,9-12H2,1H3,(H,29,32)/t13-,20-,24?,25?/m1/s1
InChIKeyNTNKYJLACKWGRY-DNRUNLOOSA-N
MW518.37 g/mol
LogP5.51
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 155717353) has the molecular formula C25H22Cl2FN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID155717353
Molecular FormulaC25H22Cl2FN3O4
Molecular Weight518.37 g/mol
Exact Mass517.10
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESC[C@@H]1C[C@H](c2nnc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)o2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H22Cl2FN3O4/c1-13-6-20(34-19-5-2-14(26)7-16(13)19)22-30-31-23(35-22)24-10-25(11-24,12-24)29-21(32)9-33-15-3-4-17(27)18(28)8-15/h2-5,7-8,13,20H,6,9-12H2,1H3,(H,29,32)/t13-,20-,24?,25?/m1/s1
InChIKeyNTNKYJLACKWGRY-DNRUNLOOSA-N
XLogP5.51
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 155717353) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is C[C@@H]1C[C@H](c2nnc(C34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)o2)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is NTNKYJLACKWGRY-DNRUNLOOSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O4/c1-13-6-20(34-19-5-2-14(26)7-16(13)19)22-30-31-23(35-22)24-10-25(11-24,12-24)29-21(32)9-33-15-3-4-17(27)18(28)8-15/h2-5,7-8,13,20H,6,9-12H2,1H3,(H,29,32)/t13-,20-,24?,25?/m1/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 518.37 g/mol, XLogP of 5.51, 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-[5-[(2R,4R)-6-chloro-4-methyl-3,4-dihydro-2H-chromen-2-yl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 155717353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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