2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

C23H23ClF3N3O5 — CID 155261940

IUPAC2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(C[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2
InChIInChI=1S/C23H23ClF3N3O5/c24-12-1-2-17-15(5-12)16(31)6-13(33-17)7-18(32)28-22-8-21(9-22,10-22)20-30-29-19(34-20)11-3-14(4-11)35-23(25,26)27/h1-2,5,11,13-14,16,31H,3-4,6-10H2,(H,28,32)/t11?,13-,14?,16-,21?,22?/m0/s1
InChIKeyJJGBSMZYKBCNGC-OEJXTVANSA-N
MW513.90 g/mol
LogP4.07
Rot. Bonds6

About 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 155261940) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID155261940
Molecular FormulaC23H23ClF3N3O5
Molecular Weight513.90 g/mol
Exact Mass513.13
IUPAC Name2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(C[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2
InChIInChI=1S/C23H23ClF3N3O5/c24-12-1-2-17-15(5-12)16(31)6-13(33-17)7-18(32)28-22-8-21(9-22,10-22)20-30-29-19(34-20)11-3-14(4-11)35-23(25,26)27/h1-2,5,11,13-14,16,31H,3-4,6-10H2,(H,28,32)/t11?,13-,14?,16-,21?,22?/m0/s1
InChIKeyJJGBSMZYKBCNGC-OEJXTVANSA-N
XLogP4.07
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-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-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 155261940) is 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(C[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2.
What is the InChIKey of 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is JJGBSMZYKBCNGC-OEJXTVANSA-N. The full InChI is InChI=1S/C23H23ClF3N3O5/c24-12-1-2-17-15(5-12)16(31)6-13(33-17)7-18(32)28-22-8-21(9-22,10-22)20-30-29-19(34-20)11-3-14(4-11)35-23(25,26)27/h1-2,5,11,13-14,16,31H,3-4,6-10H2,(H,28,32)/t11?,13-,14?,16-,21?,22?/m0/s1.
What are the key properties of 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 513.90 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 155261940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).