1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one

C27H27FN2O4 — CID 160910689

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H27FN2O4/c28-24-4-2-19(13-23(24)25(31)5-1-18-7-10-29-11-8-18)22-9-12-30-15-20(22)16-32-21-3-6-26-27(14-21)34-17-33-26/h2-4,6-8,10-11,13-14,20,22,30H,1,5,9,12,15-17H2/t20-,22-/m0/s1
InChIKeySQSSXHLVFSKBFO-UNMCSNQZSA-N
MW462.52 g/mol
LogP4.54
Rot. Bonds8

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one (PubChem CID 160910689) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one
PubChem CID160910689
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H27FN2O4/c28-24-4-2-19(13-23(24)25(31)5-1-18-7-10-29-11-8-18)22-9-12-30-15-20(22)16-32-21-3-6-26-27(14-21)34-17-33-26/h2-4,6-8,10-11,13-14,20,22,30H,1,5,9,12,15-17H2/t20-,22-/m0/s1
InChIKeySQSSXHLVFSKBFO-UNMCSNQZSA-N
XLogP4.54
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
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-[(Pyridin-2-Yl)methyl]benzamide
CID 124160646
2-[[2-(1,3-Benzodioxol-5-yloxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 57399521
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 135184899
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 135184908
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 135184938
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 135184946
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 135184968
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 135184970
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 135185001
3-(1,3-Benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)pyridine
CID 138967026
2-(1,3-benzodioxol-5-yloxy)-N-[[4-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 10121573
2-[4-[[[2-(1,3-Benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid
CID 10160305

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-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one (CID 160910689) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)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-pyridin-4-ylpropan-1-one?
The InChIKey is SQSSXHLVFSKBFO-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H27FN2O4/c28-24-4-2-19(13-23(24)25(31)5-1-18-7-10-29-11-8-18)22-9-12-30-15-20(22)16-32-21-3-6-26-27(14-21)34-17-33-26/h2-4,6-8,10-11,13-14,20,22,30H,1,5,9,12,15-17H2/t20-,22-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 462.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 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-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 160910689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).