[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone

C22H21ClFN3O3 — CID 51600569

IUPAC[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21ClFN3O3/c1-26-9-10-27(13-20(26)15-5-3-2-4-6-15)22(28)19-12-17(30-25-19)14-29-21-8-7-16(24)11-18(21)23/h2-8,11-12,20H,9-10,13-14H2,1H3/t20-/m0/s1
InChIKeyCYWIWKYWLQBNBA-FQEVSTJZSA-N
MW429.88 g/mol
LogP4.18
Rot. Bonds5

About [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone

[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone (PubChem CID 51600569) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
PubChem CID51600569
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21ClFN3O3/c1-26-9-10-27(13-20(26)15-5-3-2-4-6-15)22(28)19-12-17(30-25-19)14-29-21-8-7-16(24)11-18(21)23/h2-8,11-12,20H,9-10,13-14H2,1H3/t20-/m0/s1
InChIKeyCYWIWKYWLQBNBA-FQEVSTJZSA-N
XLogP4.18
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 26315353
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 25369632
(5-ethyl-1,2-oxazol-3-yl)-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110109659
(2-chlorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110602874
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 45170984
(4-methoxy-2-pyridinyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 90652453
[(3R)-3-methylpiperidin-1-yl]-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 25379228
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313915
[4-(2-chlorophenyl)piperazin-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42147594
[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone
CID 26320748
(2-methoxyphenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418480

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone (CID 51600569) is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1.
What is the InChIKey of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone?
The InChIKey is CYWIWKYWLQBNBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-26-9-10-27(13-20(26)15-5-3-2-4-6-15)22(28)19-12-17(30-25-19)14-29-21-8-7-16(24)11-18(21)23/h2-8,11-12,20H,9-10,13-14H2,1H3/t20-/m0/s1.
What are the key properties of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone?
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone has a molecular weight of 429.88 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 51600569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).