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

C27H28FN3O4 — CID 135184970

IUPAC2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIInChI=1S/C27H28FN3O4/c28-24-6-4-18(11-19(24)12-27(32)31-15-21-3-1-2-9-30-21)23-8-10-29-14-20(23)16-33-22-5-7-25-26(13-22)35-17-34-25/h1-7,9,11,13,20,23,29H,8,10,12,14-17H2,(H,31,32)/t20-,23-/m0/s1
InChIKeyTVHPIXFCPRZFCB-REWPJTCUSA-N
MW477.54 g/mol
LogP3.58
Rot. Bonds8

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

2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 135184970) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID135184970
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIInChI=1S/C27H28FN3O4/c28-24-6-4-18(11-19(24)12-27(32)31-15-21-3-1-2-9-30-21)23-8-10-29-14-20(23)16-33-22-5-7-25-26(13-22)35-17-34-25/h1-7,9,11,13,20,23,29H,8,10,12,14-17H2,(H,31,32)/t20-,23-/m0/s1
InChIKeyTVHPIXFCPRZFCB-REWPJTCUSA-N
XLogP3.58
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 ≤ 53.58
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-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide (CID 135184970) is 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1.
What is the InChIKey of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is TVHPIXFCPRZFCB-REWPJTCUSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-24-6-4-18(11-19(24)12-27(32)31-15-21-3-1-2-9-30-21)23-8-10-29-14-20(23)16-33-22-5-7-25-26(13-22)35-17-34-25/h1-7,9,11,13,20,23,29H,8,10,12,14-17H2,(H,31,32)/t20-,23-/m0/s1.
What are the key properties of 2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 477.54 g/mol, XLogP of 3.58, 8 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-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 135184970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).