5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide

C27H28FN3O4 — CID 135184899

IUPAC5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
SMILESO=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H28FN3O4/c28-24-5-3-19(12-23(24)27(32)31-11-7-18-2-1-9-29-14-18)22-8-10-30-15-20(22)16-33-21-4-6-25-26(13-21)35-17-34-25/h1-6,9,12-14,20,22,30H,7-8,10-11,15-17H2,(H,31,32)/t20-,22-/m0/s1
InChIKeyXSLTVZFFDLTMDZ-UNMCSNQZSA-N
MW477.54 g/mol
LogP3.69
Rot. Bonds8

About 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 135184899) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID135184899
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
SMILESO=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C27H28FN3O4/c28-24-5-3-19(12-23(24)27(32)31-11-7-18-2-1-9-29-14-18)22-8-10-30-15-20(22)16-33-21-4-6-25-26(13-21)35-17-34-25/h1-6,9,12-14,20,22,30H,7-8,10-11,15-17H2,(H,31,32)/t20-,22-/m0/s1
InChIKeyXSLTVZFFDLTMDZ-UNMCSNQZSA-N
XLogP3.69
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide (CID 135184899) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide is O=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is XSLTVZFFDLTMDZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-24-5-3-19(12-23(24)27(32)31-11-7-18-2-1-9-29-14-18)22-8-10-30-15-20(22)16-33-21-4-6-25-26(13-21)35-17-34-25/h1-6,9,12-14,20,22,30H,7-8,10-11,15-17H2,(H,31,32)/t20-,22-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 477.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 135184899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).