1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

C22H23F3N4O4 — CID 118742773

IUPAC1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1Cc2nc(CN3CCCCC3)oc2C1
InChIInChI=1S/C20H22N4O2.C2HF3O2/c25-20(15-4-5-16-14(10-15)6-7-21-16)24-11-17-18(12-24)26-19(22-17)13-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h4-7,10,21H,1-3,8-9,11-13H2;(H,6,7)
InChIKeyVDFQNEUBGLYDIV-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.93
Rot. Bonds3

About 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742773) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742773
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1Cc2nc(CN3CCCCC3)oc2C1
InChIInChI=1S/C20H22N4O2.C2HF3O2/c25-20(15-4-5-16-14(10-15)6-7-21-16)24-11-17-18(12-24)26-19(22-17)13-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h4-7,10,21H,1-3,8-9,11-13H2;(H,6,7)
InChIKeyVDFQNEUBGLYDIV-UHFFFAOYSA-N
XLogP3.93
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742773) is 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1Cc2nc(CN3CCCCC3)oc2C1.
What is the InChIKey of 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VDFQNEUBGLYDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C2HF3O2/c25-20(15-4-5-16-14(10-15)6-7-21-16)24-11-17-18(12-24)26-19(22-17)13-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h4-7,10,21H,1-3,8-9,11-13H2;(H,6,7).
What are the key properties of 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).