1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C21H21F3N2O4 — CID 55679204

IUPAC1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1OC(F)F
InChIInChI=1S/C21H21F3N2O4/c1-29-17-4-2-3-16(19(17)30-21(23)24)20(28)26-11-9-25(10-12-26)18(27)13-14-5-7-15(22)8-6-14/h2-8,21H,9-13H2,1H3
InChIKeyQBQSJRJJYFJZIM-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.96
Rot. Bonds6

About 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55679204) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55679204
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1OC(F)F
InChIInChI=1S/C21H21F3N2O4/c1-29-17-4-2-3-16(19(17)30-21(23)24)20(28)26-11-9-25(10-12-26)18(27)13-14-5-7-15(22)8-6-14/h2-8,21H,9-13H2,1H3
InChIKeyQBQSJRJJYFJZIM-UHFFFAOYSA-N
XLogP2.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78848632
2-(4-fluorophenyl)-1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]ethanone
CID 55657486
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55339570
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
1-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804297
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 55510978
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55679204) is 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is COc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1OC(F)F.
What is the InChIKey of 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is QBQSJRJJYFJZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-29-17-4-2-3-16(19(17)30-21(23)24)20(28)26-11-9-25(10-12-26)18(27)13-14-5-7-15(22)8-6-14/h2-8,21H,9-13H2,1H3.
What are the key properties of 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 422.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55679204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).