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

C26H29FN4O4 — CID 126456405

IUPAC2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1
InChIInChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKeyUWGQNVKEQMCXMS-UNMCSNQZSA-N
MW480.54 g/mol
LogP2.95
Rot. Bonds9

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

2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide (PubChem CID 126456405) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
PubChem CID126456405
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1
InChIInChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKeyUWGQNVKEQMCXMS-UNMCSNQZSA-N
XLogP2.95
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide (CID 126456405) is 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide is O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1.
What is the InChIKey of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The InChIKey is UWGQNVKEQMCXMS-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1.
What are the key properties of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide has a molecular weight of 480.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 126456405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).