[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

C26H23ClFNO4 — CID 10412309

IUPAC[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C2(c3ccccc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1
InChIInChI=1S/C26H23ClFNO4/c1-31-18-11-9-17(10-12-18)26(20-7-3-4-8-21(20)27)32-23-15-19(22(28)16-24(23)33-26)25(30)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyNECZGXNGANIBNO-UHFFFAOYSA-N
MW467.92 g/mol
LogP5.79
Rot. Bonds4

About [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (PubChem CID 10412309) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
PubChem CID10412309
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C2(c3ccccc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1
InChIInChI=1S/C26H23ClFNO4/c1-31-18-11-9-17(10-12-18)26(20-7-3-4-8-21(20)27)32-23-15-19(22(28)16-24(23)33-26)25(30)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyNECZGXNGANIBNO-UHFFFAOYSA-N
XLogP5.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (CID 10412309) is [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is COc1ccc(C2(c3ccccc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is NECZGXNGANIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-31-18-11-9-17(10-12-18)26(20-7-3-4-8-21(20)27)32-23-15-19(22(28)16-24(23)33-26)25(30)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 467.92 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10412309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).