2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole

C29H28FN3O3 — CID 163671055

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nnc(C(c2ccc(F)cc2)N2CCCCC2)o1
InChIInChI=1S/C29H28FN3O3/c1-19-23(21-10-13-25-26(18-21)35-17-16-34-25)6-5-7-24(19)28-31-32-29(36-28)27(33-14-3-2-4-15-33)20-8-11-22(30)12-9-20/h5-13,18,27H,2-4,14-17H2,1H3
InChIKeyJCOCGSSLJJVKCU-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.20
Rot. Bonds5

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole (PubChem CID 163671055) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole
PubChem CID163671055
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nnc(C(c2ccc(F)cc2)N2CCCCC2)o1
InChIInChI=1S/C29H28FN3O3/c1-19-23(21-10-13-25-26(18-21)35-17-16-34-25)6-5-7-24(19)28-31-32-29(36-28)27(33-14-3-2-4-15-33)20-8-11-22(30)12-9-20/h5-13,18,27H,2-4,14-17H2,1H3
InChIKeyJCOCGSSLJJVKCU-UHFFFAOYSA-N
XLogP6.20
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole (CID 163671055) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nnc(C(c2ccc(F)cc2)N2CCCCC2)o1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole?
The InChIKey is JCOCGSSLJJVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-23(21-10-13-25-26(18-21)35-17-16-34-25)6-5-7-24(19)28-31-32-29(36-28)27(33-14-3-2-4-15-33)20-8-11-22(30)12-9-20/h5-13,18,27H,2-4,14-17H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole has a molecular weight of 485.56 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 163671055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).