(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone

C17H23F3N2O4 — CID 124861261

IUPAC(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C[C@@H](O)CC(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C17H23F3N2O4/c1-25-13-3-4-14(15(9-13)26-2)16(24)22-7-5-21(6-8-22)11-12(23)10-17(18,19)20/h3-4,9,12,23H,5-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyHBBHTDBPHPRBCV-LBPRGKRZSA-N
MW376.38 g/mol
LogP1.77
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone

(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone (PubChem CID 124861261) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone
PubChem CID124861261
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C[C@@H](O)CC(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C17H23F3N2O4/c1-25-13-3-4-14(15(9-13)26-2)16(24)22-7-5-21(6-8-22)11-12(23)10-17(18,19)20/h3-4,9,12,23H,5-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyHBBHTDBPHPRBCV-LBPRGKRZSA-N
XLogP1.77
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(2-fluoro-4-methoxyphenyl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95345550
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
(2S)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-methylbutan-1-one
CID 94636730
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028789
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119300870
4-(2,4-dimethoxybenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110812395
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19294948
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 60541476

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone (CID 124861261) is (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C[C@@H](O)CC(F)(F)F)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone?
The InChIKey is HBBHTDBPHPRBCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-25-13-3-4-14(15(9-13)26-2)16(24)22-7-5-21(6-8-22)11-12(23)10-17(18,19)20/h3-4,9,12,23H,5-8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone has a molecular weight of 376.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]piperazin-1-yl]methanone is sourced from PubChem (CID 124861261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).