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

C26H26FN3O4 — CID 135184908

IUPAC5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C26H26FN3O4/c27-23-3-1-18(11-22(23)26(31)30-13-17-5-8-28-9-6-17)21-7-10-29-14-19(21)15-32-20-2-4-24-25(12-20)34-16-33-24/h1-6,8-9,11-12,19,21,29H,7,10,13-16H2,(H,30,31)/t19-,21-/m0/s1
InChIKeyKQPKDNXDYQPRCJ-FPOVZHCZSA-N
MW463.51 g/mol
LogP3.65
Rot. Bonds7

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

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 135184908) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
PubChem CID135184908
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C26H26FN3O4/c27-23-3-1-18(11-22(23)26(31)30-13-17-5-8-28-9-6-17)21-7-10-29-14-19(21)15-32-20-2-4-24-25(12-20)34-16-33-24/h1-6,8-9,11-12,19,21,29H,7,10,13-16H2,(H,30,31)/t19-,21-/m0/s1
InChIKeyKQPKDNXDYQPRCJ-FPOVZHCZSA-N
XLogP3.65
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.65
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-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide (CID 135184908) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)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-(pyridin-4-ylmethyl)benzamide?
The InChIKey is KQPKDNXDYQPRCJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-23-3-1-18(11-22(23)26(31)30-13-17-5-8-28-9-6-17)21-7-10-29-14-19(21)15-32-20-2-4-24-25(12-20)34-16-33-24/h1-6,8-9,11-12,19,21,29H,7,10,13-16H2,(H,30,31)/t19-,21-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide?
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 463.51 g/mol, XLogP of 3.65, 7 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-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 135184908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).