2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol

C25H27F2N3O3 — CID 145445642

IUPAC2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(CCO)C43)no2)cc1C(F)F
InChIInChI=1S/C25H27F2N3O3/c1-14(2)32-21-7-6-16(13-20(21)23(26)27)25-28-24(29-33-25)18-5-3-4-17-19(18)12-15-8-9-30(10-11-31)22(15)17/h3-7,13-15,22-23,31H,8-12H2,1-2H3
InChIKeyNORRVZVEBQEUDI-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.04
Rot. Bonds7

About 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol

2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol (PubChem CID 145445642) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol
PubChem CID145445642
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(CCO)C43)no2)cc1C(F)F
InChIInChI=1S/C25H27F2N3O3/c1-14(2)32-21-7-6-16(13-20(21)23(26)27)25-28-24(29-33-25)18-5-3-4-17-19(18)12-15-8-9-30(10-11-31)22(15)17/h3-7,13-15,22-23,31H,8-12H2,1-2H3
InChIKeyNORRVZVEBQEUDI-UHFFFAOYSA-N
XLogP5.04
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol?
The IUPAC name of 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol (CID 145445642) is 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol?
The canonical SMILES for 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(CCO)C43)no2)cc1C(F)F.
What is the InChIKey of 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol?
The InChIKey is NORRVZVEBQEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-14(2)32-21-7-6-16(13-20(21)23(26)27)25-28-24(29-33-25)18-5-3-4-17-19(18)12-15-8-9-30(10-11-31)22(15)17/h3-7,13-15,22-23,31H,8-12H2,1-2H3.
What are the key properties of 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol?
2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol has a molecular weight of 455.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]ethanol is sourced from PubChem (CID 145445642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).