(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone

C21H16Cl2FN3O3 — CID 55724441

IUPAC(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H16Cl2FN3O3/c22-14-3-1-2-13(10-14)19-12-18(25-30-19)21(29)27-8-6-26(7-9-27)20(28)16-11-15(23)4-5-17(16)24/h1-5,10-12H,6-9H2
InChIKeyPHAAETJGOHTUGJ-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.39
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 55724441) has the molecular formula C21H16Cl2FN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID55724441
Molecular FormulaC21H16Cl2FN3O3
Molecular Weight448.28 g/mol
Exact Mass447.06
IUPAC Name(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H16Cl2FN3O3/c22-14-3-1-2-13(10-14)19-12-18(25-30-19)21(29)27-8-6-26(7-9-27)20(28)16-11-15(23)4-5-17(16)24/h1-5,10-12H,6-9H2
InChIKeyPHAAETJGOHTUGJ-UHFFFAOYSA-N
XLogP4.39
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
(3-chlorophenyl)-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 35036906
4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
CID 37338263
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 15997087
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754562
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112845378
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
(6R)-4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536293
[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 1093829

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone (CID 55724441) is (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone is O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is PHAAETJGOHTUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O3/c22-14-3-1-2-13(10-14)19-12-18(25-30-19)21(29)27-8-6-26(7-9-27)20(28)16-11-15(23)4-5-17(16)24/h1-5,10-12H,6-9H2.
What are the key properties of (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 448.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55724441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).