2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone

C31H27FN4O4 — CID 157163323

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C31H27FN4O4/c1-20-24-17-23(31-33-10-15-39-31)7-8-27(24)40-30(20)26(37)16-21-6-9-28(34-19-21)35-11-13-36(14-12-35)29(38)18-22-4-2-3-5-25(22)32/h2-10,15,17,19H,11-14,16,18H2,1H3
InChIKeySLCFMZRYEYNQGT-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.25
Rot. Bonds7

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone (PubChem CID 157163323) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone
PubChem CID157163323
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C31H27FN4O4/c1-20-24-17-23(31-33-10-15-39-31)7-8-27(24)40-30(20)26(37)16-21-6-9-28(34-19-21)35-11-13-36(14-12-35)29(38)18-22-4-2-3-5-25(22)32/h2-10,15,17,19H,11-14,16,18H2,1H3
InChIKeySLCFMZRYEYNQGT-UHFFFAOYSA-N
XLogP5.25
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone (CID 157163323) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone is Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3ncco3)cc12.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone?
The InChIKey is SLCFMZRYEYNQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-20-24-17-23(31-33-10-15-39-31)7-8-27(24)40-30(20)26(37)16-21-6-9-28(34-19-21)35-11-13-36(14-12-35)29(38)18-22-4-2-3-5-25(22)32/h2-10,15,17,19H,11-14,16,18H2,1H3.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone has a molecular weight of 538.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 157163323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).