(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

C24H27FN4O2 — CID 92551289

IUPAC(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1F)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H27FN4O2/c1-18(31-21-11-7-6-10-20(21)25)24(30)29-16-14-28(15-17-29)22(19-8-4-3-5-9-19)23-26-12-13-27(23)2/h3-13,18,22H,14-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyUZIBAIJZACQJMX-GCJKJVERSA-N
MW422.50 g/mol
LogP3.26
Rot. Bonds6

About (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (PubChem CID 92551289) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
PubChem CID92551289
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccccc1F)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H27FN4O2/c1-18(31-21-11-7-6-10-20(21)25)24(30)29-16-14-28(15-17-29)22(19-8-4-3-5-9-19)23-26-12-13-27(23)2/h3-13,18,22H,14-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyUZIBAIJZACQJMX-GCJKJVERSA-N
XLogP3.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551286
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
2-(2-fluorophenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 75494329
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122343571
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92564932
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
2-(2-fluorophenoxy)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 46971472
(2S)-2-(2-fluorophenoxy)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 51586993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (CID 92551289) is (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is C[C@@H](Oc1ccccc1F)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1.
What is the InChIKey of (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The InChIKey is UZIBAIJZACQJMX-GCJKJVERSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-18(31-21-11-7-6-10-20(21)25)24(30)29-16-14-28(15-17-29)22(19-8-4-3-5-9-19)23-26-12-13-27(23)2/h3-13,18,22H,14-17H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one has a molecular weight of 422.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 92551289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).