methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate

C21H25FN2O2 — CID 118367010

IUPACmethyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(c3ccc(F)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C21H25FN2O2/c1-15-12-23(20-10-8-19(22)9-11-20)13-16(2)24(15)14-17-4-6-18(7-5-17)21(25)26-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+
InChIKeyLFFCSEGWKOQQQN-IYBDPMFKSA-N
MW356.44 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367010) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367010
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Namemethyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(c3ccc(F)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C21H25FN2O2/c1-15-12-23(20-10-8-19(22)9-11-20)13-16(2)24(15)14-17-4-6-18(7-5-17)21(25)26-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+
InChIKeyLFFCSEGWKOQQQN-IYBDPMFKSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
CID 170307924
CID 170307924
methyl 4-[[5-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 57487855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367010) is methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2[C@H](C)CN(c3ccc(F)cc3)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is LFFCSEGWKOQQQN-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-12-23(20-10-8-19(22)9-11-20)13-16(2)24(15)14-17-4-6-18(7-5-17)21(25)26-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+.
What are the key properties of methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 356.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).