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

C21H25FN2O2 — CID 92556025

IUPAC[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O2/c1-15-6-7-16(2)19(12-15)20(25)14-23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13,20,25H,8-11,14H2,1-2H3/t20-/m1/s1
InChIKeyTUZMDHSJQFQMFI-HXUWFJFHSA-N
MW356.44 g/mol
LogP2.93
Rot. Bonds4

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

[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 92556025) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID92556025
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O2/c1-15-6-7-16(2)19(12-15)20(25)14-23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13,20,25H,8-11,14H2,1-2H3/t20-/m1/s1
InChIKeyTUZMDHSJQFQMFI-HXUWFJFHSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 46956925
[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 95899794
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
(3-fluorophenyl)-[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38496822
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 97044997
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 71783046
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 92556025) is [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is Cc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is TUZMDHSJQFQMFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-6-7-16(2)19(12-15)20(25)14-23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13,20,25H,8-11,14H2,1-2H3/t20-/m1/s1.
What are the key properties of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 356.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 92556025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).