2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide

C28H30FN3O4 — CID 138741509

IUPAC2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2CCOc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIInChI=1S/C28H30FN3O4/c29-25-6-4-19(13-21(25)14-28(33)32-17-22-3-1-2-10-31-22)24-8-11-30-16-20(24)9-12-34-23-5-7-26-27(15-23)36-18-35-26/h1-7,10,13,15,20,24,30H,8-9,11-12,14,16-18H2,(H,32,33)/t20-,24+/m1/s1
InChIKeyJHQGCBDJYCZWOL-YKSBVNFPSA-N
MW491.56 g/mol
LogP3.97
Rot. Bonds9

About 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide

2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 138741509) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID138741509
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2CCOc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIInChI=1S/C28H30FN3O4/c29-25-6-4-19(13-21(25)14-28(33)32-17-22-3-1-2-10-31-22)24-8-11-30-16-20(24)9-12-34-23-5-7-26-27(15-23)36-18-35-26/h1-7,10,13,15,20,24,30H,8-9,11-12,14,16-18H2,(H,32,33)/t20-,24+/m1/s1
InChIKeyJHQGCBDJYCZWOL-YKSBVNFPSA-N
XLogP3.97
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide (CID 138741509) is 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(Cc1cc([C@@H]2CCNC[C@H]2CCOc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1.
What is the InChIKey of 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is JHQGCBDJYCZWOL-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H30FN3O4/c29-25-6-4-19(13-21(25)14-28(33)32-17-22-3-1-2-10-31-22)24-8-11-30-16-20(24)9-12-34-23-5-7-26-27(15-23)36-18-35-26/h1-7,10,13,15,20,24,30H,8-9,11-12,14,16-18H2,(H,32,33)/t20-,24+/m1/s1.
What are the key properties of 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 491.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 138741509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).