[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C23H28FN3O2 — CID 45227683

IUPAC[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3ccc(-c4ccccc4F)cc3)C[C@H]2O)CC1
InChIInChI=1S/C23H28FN3O2/c1-25-12-14-26(15-13-25)21-10-11-27(16-22(21)28)23(29)18-8-6-17(7-9-18)19-4-2-3-5-20(19)24/h2-9,21-22,28H,10-16H2,1H3/t21-,22-/m1/s1
InChIKeyRFMZBCRLYTWEOE-FGZHOGPDSA-N
MW397.49 g/mol
LogP2.32
Rot. Bonds3

About [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 45227683) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID45227683
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3ccc(-c4ccccc4F)cc3)C[C@H]2O)CC1
InChIInChI=1S/C23H28FN3O2/c1-25-12-14-26(15-13-25)21-10-11-27(16-22(21)28)23(29)18-8-6-17(7-9-18)19-4-2-3-5-20(19)24/h2-9,21-22,28H,10-16H2,1H3/t21-,22-/m1/s1
InChIKeyRFMZBCRLYTWEOE-FGZHOGPDSA-N
XLogP2.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 45227683) is [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN([C@@H]2CCN(C(=O)c3ccc(-c4ccccc4F)cc3)C[C@H]2O)CC1.
What is the InChIKey of [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is RFMZBCRLYTWEOE-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-25-12-14-26(15-13-25)21-10-11-27(16-22(21)28)23(29)18-8-6-17(7-9-18)19-4-2-3-5-20(19)24/h2-9,21-22,28H,10-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 397.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 45227683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).