(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one

C27H29FN2O2 — CID 99958556

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29FN2O2/c1-2-25(32-24-15-13-23(28)14-16-24)27(31)30-19-17-29(18-20-30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25-26H,2,17-20H2,1H3/t25-/m0/s1
InChIKeyNOOCEUWFQZQAIK-VWLOTQADSA-N
MW432.54 g/mol
LogP4.92
Rot. Bonds7

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one

(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one (PubChem CID 99958556) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
PubChem CID99958556
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29FN2O2/c1-2-25(32-24-15-13-23(28)14-16-24)27(31)30-19-17-29(18-20-30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25-26H,2,17-20H2,1H3/t25-/m0/s1
InChIKeyNOOCEUWFQZQAIK-VWLOTQADSA-N
XLogP4.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
CID 17150689
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one (CID 99958556) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one is CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The InChIKey is NOOCEUWFQZQAIK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-2-25(32-24-15-13-23(28)14-16-24)27(31)30-19-17-29(18-20-30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25-26H,2,17-20H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one has a molecular weight of 432.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 99958556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).