2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone

C24H20Cl2FN3O3 — CID 159172548

IUPAC2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone
SMILESO=C(CC12CC(c3cn(-c4ccc(Cl)c(F)c4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H20Cl2FN3O3/c25-13-1-4-20-15(5-13)18(31)7-21(33-20)19(32)8-23-10-24(11-23,12-23)22-9-30(29-28-22)14-2-3-16(26)17(27)6-14/h1-6,9,18,21,31H,7-8,10-12H2/t18-,21-,23?,24?/m1/s1
InChIKeyKLWHWDWGZRIKSL-MXXMRYTGSA-N
MW488.35 g/mol
LogP4.98
Rot. Bonds5

About 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone

2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone (PubChem CID 159172548) has the molecular formula C24H20Cl2FN3O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone
PubChem CID159172548
Molecular FormulaC24H20Cl2FN3O3
Molecular Weight488.35 g/mol
Exact Mass487.09
IUPAC Name2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone
SMILESO=C(CC12CC(c3cn(-c4ccc(Cl)c(F)c4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H20Cl2FN3O3/c25-13-1-4-20-15(5-13)18(31)7-21(33-20)19(32)8-23-10-24(11-23,12-23)22-9-30(29-28-22)14-2-3-16(26)17(27)6-14/h1-6,9,18,21,31H,7-8,10-12H2/t18-,21-,23?,24?/m1/s1
InChIKeyKLWHWDWGZRIKSL-MXXMRYTGSA-N
XLogP4.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone with MolForge

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Related Compounds

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
CID 162258906
N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-1-phenylpyrazole-4-carboxamide
CID 163560427
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
CID 158357253
1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
CID 157389484
N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide
CID 163498601
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(2R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163418805
3-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one
CID 159432461
6-chloro-N-[3-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155717342
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
6-chloro-2-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714517
(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163976527
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163877508

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone?
The IUPAC name of 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone (CID 159172548) is 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone.
What is the SMILES notation for 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone?
The canonical SMILES for 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone is O=C(CC12CC(c3cn(-c4ccc(Cl)c(F)c4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone?
The InChIKey is KLWHWDWGZRIKSL-MXXMRYTGSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O3/c25-13-1-4-20-15(5-13)18(31)7-21(33-20)19(32)8-23-10-24(11-23,12-23)22-9-30(29-28-22)14-2-3-16(26)17(27)6-14/h1-6,9,18,21,31H,7-8,10-12H2/t18-,21-,23?,24?/m1/s1.
What are the key properties of 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone?
2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone has a molecular weight of 488.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone is sourced from PubChem (CID 159172548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).