1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone

C28H31FN2O — CID 58619561

IUPAC1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1
InChIInChI=1S/C28H31FN2O/c1-20-18-31(21(2)17-30(20)19-26-11-7-8-12-27(26)29)28(24-9-5-4-6-10-24)25-15-13-23(14-16-25)22(3)32/h4-16,20-21,28H,17-19H2,1-3H3/t20-,21+,28?/m1/s1
InChIKeyKHWLYQJETWZCQO-HLZACMRGSA-N
MW430.57 g/mol
LogP5.71
Rot. Bonds6

About 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone

1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone (PubChem CID 58619561) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
PubChem CID58619561
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1
InChIInChI=1S/C28H31FN2O/c1-20-18-31(21(2)17-30(20)19-26-11-7-8-12-27(26)29)28(24-9-5-4-6-10-24)25-15-13-23(14-16-25)22(3)32/h4-16,20-21,28H,17-19H2,1-3H3/t20-,21+,28?/m1/s1
InChIKeyKHWLYQJETWZCQO-HLZACMRGSA-N
XLogP5.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 157312292
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278823
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
CID 58815954
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 59945672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone (CID 58619561) is 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone is CC(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3ccccc3F)C[C@@H]2C)cc1.
What is the InChIKey of 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
The InChIKey is KHWLYQJETWZCQO-HLZACMRGSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-20-18-31(21(2)17-30(20)19-26-11-7-8-12-27(26)29)28(24-9-5-4-6-10-24)25-15-13-23(14-16-25)22(3)32/h4-16,20-21,28H,17-19H2,1-3H3/t20-,21+,28?/m1/s1.
What are the key properties of 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone?
1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone has a molecular weight of 430.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone is sourced from PubChem (CID 58619561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).