[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone

C21H25FN2O4 — CID 95895515

IUPAC[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(O)cc3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C21H25FN2O4/c1-28-19-7-4-16(20(22)12-19)13-23-9-10-24(14-17(23)8-11-25)21(27)15-2-5-18(26)6-3-15/h2-7,12,17,25-26H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyARRZQMWMEYDEIZ-KRWDZBQOSA-N
MW388.44 g/mol
LogP2.25
Rot. Bonds6

About [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone

[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone (PubChem CID 95895515) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID95895515
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(O)cc3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C21H25FN2O4/c1-28-19-7-4-16(20(22)12-19)13-23-9-10-24(14-17(23)8-11-25)21(27)15-2-5-18(26)6-3-15/h2-7,12,17,25-26H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyARRZQMWMEYDEIZ-KRWDZBQOSA-N
XLogP2.25
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone with MolForge

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Related Compounds

[(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95894310
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201
4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45191585
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol
CID 45225286
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 51903567
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635495
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
(3R)-N-(2-fluoro-4-methoxyphenyl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 97453606

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone (CID 95895515) is [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone is COc1ccc(CN2CCN(C(=O)c3ccc(O)cc3)C[C@@H]2CCO)c(F)c1.
What is the InChIKey of [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is ARRZQMWMEYDEIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-28-19-7-4-16(20(22)12-19)13-23-9-10-24(14-17(23)8-11-25)21(27)15-2-5-18(26)6-3-15/h2-7,12,17,25-26H,8-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone?
[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 388.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 95895515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).