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

C28H29FN2O4 — CID 159110910

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one
SMILESO=C(CCCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H29FN2O4/c29-25-6-4-20(14-24(25)26(32)3-1-2-19-8-11-30-12-9-19)23-10-13-31-16-21(23)17-33-22-5-7-27-28(15-22)35-18-34-27/h4-9,11-12,14-15,21,23,31H,1-3,10,13,16-18H2/t21-,23-/m0/s1
InChIKeyKEMACFQKWVWNSZ-GMAHTHKFSA-N
MW476.55 g/mol
LogP4.93
Rot. Bonds9

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one (PubChem CID 159110910) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one
PubChem CID159110910
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one
SMILESO=C(CCCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H29FN2O4/c29-25-6-4-20(14-24(25)26(32)3-1-2-19-8-11-30-12-9-19)23-10-13-31-16-21(23)17-33-22-5-7-27-28(15-22)35-18-34-27/h4-9,11-12,14-15,21,23,31H,1-3,10,13,16-18H2/t21-,23-/m0/s1
InChIKeyKEMACFQKWVWNSZ-GMAHTHKFSA-N
XLogP4.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.93
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]-4-pyridin-4-ylbutan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one (CID 159110910) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one is O=C(CCCc1ccncc1)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]-4-pyridin-4-ylbutan-1-one?
The InChIKey is KEMACFQKWVWNSZ-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H29FN2O4/c29-25-6-4-20(14-24(25)26(32)3-1-2-19-8-11-30-12-9-19)23-10-13-31-16-21(23)17-33-22-5-7-27-28(15-22)35-18-34-27/h4-9,11-12,14-15,21,23,31H,1-3,10,13,16-18H2/t21-,23-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one has a molecular weight of 476.55 g/mol, XLogP of 4.93, 9 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]-4-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 159110910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).