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1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone

C25H25FN2O4 — CID 159034934

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H25FN2O4/c26-22-3-1-17(10-21(22)23(29)9-16-5-7-27-12-16)20-6-8-28-13-18(20)14-30-19-2-4-24-25(11-19)32-15-31-24/h1-5,7,10-12,18,20,27-28H,6,8-9,13-15H2/t18-,20-/m0/s1
InChIKeyKXAVODKNTAXXGB-ICSRJNTNSA-N
MW436.48 g/mol
LogP4.08
Rot. Bonds7

About 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 159034934) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID159034934
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H25FN2O4/c26-22-3-1-17(10-21(22)23(29)9-16-5-7-27-12-16)20-6-8-28-13-18(20)14-30-19-2-4-24-25(11-19)32-15-31-24/h1-5,7,10-12,18,20,27-28H,6,8-9,13-15H2/t18-,20-/m0/s1
InChIKeyKXAVODKNTAXXGB-ICSRJNTNSA-N
XLogP4.08
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone (CID 159034934) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone is O=C(Cc1cc[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is KXAVODKNTAXXGB-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H25FN2O4/c26-22-3-1-17(10-21(22)23(29)9-16-5-7-27-12-16)20-6-8-28-13-18(20)14-30-19-2-4-24-25(11-19)32-15-31-24/h1-5,7,10-12,18,20,27-28H,6,8-9,13-15H2/t18-,20-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 436.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 159034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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