(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine

C20H25FN2O — CID 58683736

IUPAC(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine
SMILESC[C@H]1CN[C@H](COCc2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-16-11-22-20(15-24-14-18-5-3-2-4-6-18)13-23(16)12-17-7-9-19(21)10-8-17/h2-10,16,20,22H,11-15H2,1H3/t16-,20-/m0/s1
InChIKeySYNUFLQHPOLZSR-JXFKEZNVSA-N
MW328.43 g/mol
LogP3.20
Rot. Bonds6

About (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine

(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine (PubChem CID 58683736) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine.

Molecular Properties

Compound Name(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine
PubChem CID58683736
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine
SMILESC[C@H]1CN[C@H](COCc2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-16-11-22-20(15-24-14-18-5-3-2-4-6-18)13-23(16)12-17-7-9-19(21)10-8-17/h2-10,16,20,22H,11-15H2,1H3/t16-,20-/m0/s1
InChIKeySYNUFLQHPOLZSR-JXFKEZNVSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
5-benzyl-1-(2-fluoroethyl)-2-methylpiperazine
CID 80698298
4-methoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 22001421
(2S,4S)-4-(fluoromethyl)-2-(phenylmethoxymethyl)pyrrolidine
CID 170298793
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
CID 169115881
5-benzyl-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 107055753
(2S)-2-(phenylmethoxymethyl)azetidine
CID 86324293

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine?
The IUPAC name of (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine (CID 58683736) is (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine.
What is the SMILES notation for (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine?
The canonical SMILES for (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine is C[C@H]1CN[C@H](COCc2ccccc2)CN1Cc1ccc(F)cc1.
What is the InChIKey of (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine?
The InChIKey is SYNUFLQHPOLZSR-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-16-11-22-20(15-24-14-18-5-3-2-4-6-18)13-23(16)12-17-7-9-19(21)10-8-17/h2-10,16,20,22H,11-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine?
(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine has a molecular weight of 328.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine is sourced from PubChem (CID 58683736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).