[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H22F3N3O5 — CID 175691372

IUPAC[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-c2ccc3c(c2)OCO3)cc1)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C22H21N3O3.C2HF3O2/c26-22(25-11-7-16(8-12-25)21-23-9-10-24-21)17-3-1-15(2-4-17)18-5-6-19-20(13-18)28-14-27-19;3-2(4,5)1(6)7/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,23,24);(H,6,7)
InChIKeyWVMNYGHJLLAOLC-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.46
Rot. Bonds3

About [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 175691372) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID175691372
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Name[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-c2ccc3c(c2)OCO3)cc1)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C22H21N3O3.C2HF3O2/c26-22(25-11-7-16(8-12-25)21-23-9-10-24-21)17-3-1-15(2-4-17)18-5-6-19-20(13-18)28-14-27-19;3-2(4,5)1(6)7/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,23,24);(H,6,7)
InChIKeyWVMNYGHJLLAOLC-UHFFFAOYSA-N
XLogP4.46
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 175691372) is [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(-c2ccc3c(c2)OCO3)cc1)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WVMNYGHJLLAOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C2HF3O2/c26-22(25-11-7-16(8-12-25)21-23-9-10-24-21)17-3-1-15(2-4-17)18-5-6-19-20(13-18)28-14-27-19;3-2(4,5)1(6)7/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,23,24);(H,6,7).
What are the key properties of [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 489.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)phenyl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).