[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone

C23H27F2NO3 — CID 42629841

IUPAC[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1c(OCC[18F])cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F2NO3/c1-28-23-20(3-2-4-21(23)29-16-12-24)22(27)18-10-14-26(15-11-18)13-9-17-5-7-19(25)8-6-17/h2-8,18H,9-16H2,1H3/i24-1
InChIKeyHVJOIRMQZXEGPW-MIGPCILRSA-N
MW402.47 g/mol
LogP4.32
Rot. Bonds9

About [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone

[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone (PubChem CID 42629841) has the molecular formula C23H27F2NO3 and a molecular weight of 402.47 g/mol. Its IUPAC name is [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
PubChem CID42629841
Molecular FormulaC23H27F2NO3
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1c(OCC[18F])cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F2NO3/c1-28-23-20(3-2-4-21(23)29-16-12-24)22(27)18-10-14-26(15-11-18)13-9-17-5-7-19(25)8-6-17/h2-8,18H,9-16H2,1H3/i24-1
InChIKeyHVJOIRMQZXEGPW-MIGPCILRSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 44582707
[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
CID 21305587
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 142039578
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
CID 44582677
2,3-dihydro-1H-indol-7-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 70834721
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 12852626
2-(4-fluorophenyl)-1-[4-(3-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
CID 142039589
[3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-methoxyphenyl]methanol
CID 157172947
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472

Frequently Asked Questions

What is the IUPAC name of [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone (CID 42629841) is [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone is COc1c(OCC[18F])cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The InChIKey is HVJOIRMQZXEGPW-MIGPCILRSA-N. The full InChI is InChI=1S/C23H27F2NO3/c1-28-23-20(3-2-4-21(23)29-16-12-24)22(27)18-10-14-26(15-11-18)13-9-17-5-7-19(25)8-6-17/h2-8,18H,9-16H2,1H3/i24-1.
What are the key properties of [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone has a molecular weight of 402.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 42629841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).