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

C25H27FN4O4 — CID 135184906

IUPAC5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H27FN4O4/c26-22-3-1-17(9-21(22)25(31)28-8-5-16-11-29-30-12-16)20-6-7-27-13-18(20)14-32-19-2-4-23-24(10-19)34-15-33-23/h1-4,9-12,18,20,27H,5-8,13-15H2,(H,28,31)(H,29,30)/t18-,20-/m0/s1
InChIKeyXLDRYKLVYHCCSJ-ICSRJNTNSA-N
MW466.51 g/mol
LogP3.02
Rot. Bonds8

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

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 135184906) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID135184906
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H27FN4O4/c26-22-3-1-17(9-21(22)25(31)28-8-5-16-11-29-30-12-16)20-6-7-27-13-18(20)14-32-19-2-4-23-24(10-19)34-15-33-23/h1-4,9-12,18,20,27H,5-8,13-15H2,(H,28,31)(H,29,30)/t18-,20-/m0/s1
InChIKeyXLDRYKLVYHCCSJ-ICSRJNTNSA-N
XLogP3.02
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide (CID 135184906) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide is O=C(NCCc1cn[nH]c1)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-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is XLDRYKLVYHCCSJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-22-3-1-17(9-21(22)25(31)28-8-5-16-11-29-30-12-16)20-6-7-27-13-18(20)14-32-19-2-4-23-24(10-19)34-15-33-23/h1-4,9-12,18,20,27H,5-8,13-15H2,(H,28,31)(H,29,30)/t18-,20-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 466.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 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-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 135184906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).