(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

C25H25F2N3O4 — CID 145445691

IUPAC(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1C(F)F
InChIInChI=1S/C25H25F2N3O4/c1-13(2)33-20-7-6-14(10-19(20)23(26)27)25-28-24(29-34-25)17-5-3-4-16-18(17)11-15-12-21(32)30(8-9-31)22(15)16/h3-7,10,13,15,22-23,31H,8-9,11-12H2,1-2H3/t15-,22+/m1/s1
InChIKeyBBFXVIBXAWWSPI-QRQCRPRQSA-N
MW469.49 g/mol
LogP4.57
Rot. Bonds7

About (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

(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 (PubChem CID 145445691) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145445691
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(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
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1C(F)F
InChIInChI=1S/C25H25F2N3O4/c1-13(2)33-20-7-6-14(10-19(20)23(26)27)25-28-24(29-34-25)17-5-3-4-16-18(17)11-15-12-21(32)30(8-9-31)22(15)16/h3-7,10,13,15,22-23,31H,8-9,11-12H2,1-2H3/t15-,22+/m1/s1
InChIKeyBBFXVIBXAWWSPI-QRQCRPRQSA-N
XLogP4.57
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1C(F)F.
What is the InChIKey of (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?
The InChIKey is BBFXVIBXAWWSPI-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-13(2)33-20-7-6-14(10-19(20)23(26)27)25-28-24(29-34-25)17-5-3-4-16-18(17)11-15-12-21(32)30(8-9-31)22(15)16/h3-7,10,13,15,22-23,31H,8-9,11-12H2,1-2H3/t15-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145445691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).