[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone

C21H25FN2O4 — CID 46956925

IUPAC[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1ccc(OC)c(C(O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O4/c1-27-17-6-7-20(28-2)18(13-17)19(25)14-23-8-10-24(11-9-23)21(26)15-4-3-5-16(22)12-15/h3-7,12-13,19,25H,8-11,14H2,1-2H3
InChIKeyPSZCNLWYZZMTTR-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.33
Rot. Bonds6

About [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone

[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 46956925) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID46956925
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1ccc(OC)c(C(O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O4/c1-27-17-6-7-20(28-2)18(13-17)19(25)14-23-8-10-24(11-9-23)21(26)15-4-3-5-16(22)12-15/h3-7,12-13,19,25H,8-11,14H2,1-2H3
InChIKeyPSZCNLWYZZMTTR-UHFFFAOYSA-N
XLogP2.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92556025
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 1126140
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110412308
(3-fluorophenyl)-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802324
(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
1-(2,5-dimethoxyphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanol
CID 53180201
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 46956925) is [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is COc1ccc(OC)c(C(O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is PSZCNLWYZZMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-27-17-6-7-20(28-2)18(13-17)19(25)14-23-8-10-24(11-9-23)21(26)15-4-3-5-16(22)12-15/h3-7,12-13,19,25H,8-11,14H2,1-2H3.
What are the key properties of [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 388.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 46956925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).