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

C29H28FN3O3 — CID 159534160

IUPAC1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCc1ccc2oc(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)c(C)c2c1
InChIInChI=1S/C29H28FN3O3/c1-19-7-9-26-23(15-19)20(2)29(36-26)25(34)16-21-8-10-27(31-18-21)32-11-13-33(14-12-32)28(35)17-22-5-3-4-6-24(22)30/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyWNSPYCPCWNPNPH-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.90
Rot. Bonds6

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

1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 159534160) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
PubChem CID159534160
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCc1ccc2oc(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)c(C)c2c1
InChIInChI=1S/C29H28FN3O3/c1-19-7-9-26-23(15-19)20(2)29(36-26)25(34)16-21-8-10-27(31-18-21)32-11-13-33(14-12-32)28(35)17-22-5-3-4-6-24(22)30/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyWNSPYCPCWNPNPH-UHFFFAOYSA-N
XLogP4.90
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone
CID 160861285
1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428640
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(4-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-propylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 123898517
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428616
1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58428897
3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 159768883
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428771
3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 159414721
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 58428689
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113075631
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 35372699
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 159534160) is 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is Cc1ccc2oc(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)c(C)c2c1.
What is the InChIKey of 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is WNSPYCPCWNPNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-7-9-26-23(15-19)20(2)29(36-26)25(34)16-21-8-10-27(31-18-21)32-11-13-33(14-12-32)28(35)17-22-5-3-4-6-24(22)30/h3-10,15,18H,11-14,16-17H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 485.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159534160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).