(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C22H18F3N3O4 — CID 145445529

IUPAC(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15/h1-7,13,19,29H,8-11H2/t13-,19+/m0/s1
InChIKeyDAIOZIDRPFQCMW-ORAYPTAESA-N
MW445.40 g/mol
LogP3.74
Rot. Bonds5

About (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 145445529) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID145445529
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15/h1-7,13,19,29H,8-11H2/t13-,19+/m0/s1
InChIKeyDAIOZIDRPFQCMW-ORAYPTAESA-N
XLogP3.74
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one with MolForge

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Related Compounds

(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 145445675
(3aR,8bS)-5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 145445691
5-[5-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138703229
(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 158847546
(3aR,8bS)-5-[5-[4-(cyclopropylmethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(cyclopropylmethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(methoxymethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 158099055
(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 157111409
5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138704985
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 145445598
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
CID 145445673
(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 153008018
2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
CID 158839988
bis(1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid
CID 172944469

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 145445529) is (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.
What is the InChIKey of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is DAIOZIDRPFQCMW-ORAYPTAESA-N. The full InChI is InChI=1S/C22H18F3N3O4/c23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15/h1-7,13,19,29H,8-11H2/t13-,19+/m0/s1.
What are the key properties of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 445.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 145445529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).