[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone

C23H27FN2O — CID 169115854

IUPAC[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C23H27FN2O/c1-17-14-25(15-18-6-4-3-5-7-18)21(19-8-10-20(24)11-9-19)16-26(17)22(27)23(2)12-13-23/h3-11,17,21H,12-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyFOQMLDBUBOPDQD-DYESRHJHSA-N
MW366.48 g/mol
LogP4.40
Rot. Bonds4

About [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone

[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 169115854) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID169115854
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C23H27FN2O/c1-17-14-25(15-18-6-4-3-5-7-18)21(19-8-10-20(24)11-9-19)16-26(17)22(27)23(2)12-13-23/h3-11,17,21H,12-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyFOQMLDBUBOPDQD-DYESRHJHSA-N
XLogP4.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
CID 169115881
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
(3R,6R)-1-[(4-fluorophenyl)methyl]-6-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92984791
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 169115328
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
CID 54267041
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone (CID 169115854) is [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone is C[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1C(=O)C1(C)CC1.
What is the InChIKey of [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is FOQMLDBUBOPDQD-DYESRHJHSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-17-14-25(15-18-6-4-3-5-7-18)21(19-8-10-20(24)11-9-19)16-26(17)22(27)23(2)12-13-23/h3-11,17,21H,12-16H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone?
[(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 366.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-benzyl-5-(4-fluorophenyl)-2-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 169115854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).