1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one

C25H26FN3O4 — CID 157287005

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one
SMILESO=C(CCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H26FN3O4/c26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24/h1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29)/t17-,20-/m0/s1
InChIKeyXNYBFXLBGHZVRY-PXNSSMCTSA-N
MW451.50 g/mol
LogP3.87
Rot. Bonds8

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one (PubChem CID 157287005) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one
PubChem CID157287005
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one
SMILESO=C(CCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H26FN3O4/c26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24/h1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29)/t17-,20-/m0/s1
InChIKeyXNYBFXLBGHZVRY-PXNSSMCTSA-N
XLogP3.87
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(1h-Pyrazol-5-Yl)methyl]benzamide
CID 126476626
2-{5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluorophenyl}-N-[2-(1h-Pyrazol-4-Yl)ethyl]acetamide
CID 126456405
CID 146019255
CID 146019255
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 137643393
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide
CID 137652539
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 137660161
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 137651321
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 137656379
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
CID 135184906
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
CID 135184897
tert-butyl (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
CID 135184898
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
CID 135184901

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one (CID 157287005) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one is O=C(CCc1ccn[nH]1)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]-3-(1H-pyrazol-5-yl)propan-1-one?
The InChIKey is XNYBFXLBGHZVRY-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24/h1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29)/t17-,20-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one has a molecular weight of 451.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(1H-pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 157287005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).