(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

C24H27FN4O2 — CID 92551286

IUPAC(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H27FN4O2/c1-18(31-21-10-6-9-20(25)17-21)24(30)29-15-13-28(14-16-29)22(19-7-4-3-5-8-19)23-26-11-12-27(23)2/h3-12,17-18,22H,13-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyROXDDMLFTRKKQE-AVRDEDQJSA-N
MW422.50 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (PubChem CID 92551286) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
PubChem CID92551286
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H27FN4O2/c1-18(31-21-10-6-9-20(25)17-21)24(30)29-15-13-28(14-16-29)22(19-7-4-3-5-8-19)23-26-11-12-27(23)2/h3-12,17-18,22H,13-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyROXDDMLFTRKKQE-AVRDEDQJSA-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

(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551289
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
2-(3-fluorophenoxy)-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060436
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100716808
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
2-(3-fluorophenoxy)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 17395739
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (CID 92551286) is (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is C[C@H](Oc1cccc(F)c1)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1.
What is the InChIKey of (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The InChIKey is ROXDDMLFTRKKQE-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-18(31-21-10-6-9-20(25)17-21)24(30)29-15-13-28(14-16-29)22(19-7-4-3-5-8-19)23-26-11-12-27(23)2/h3-12,17-18,22H,13-16H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
(2S)-2-(3-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 (2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 92551286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).