4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

C22H27ClFN3O3 — CID 72661438

IUPAC4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3F)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H27ClFN3O3/c1-12(2)7-15-11-27(19(8-13(3)4)21(28)25-15)22(29)18-10-20(30-26-18)16-6-5-14(23)9-17(16)24/h5-6,9-10,12-13,15,19H,7-8,11H2,1-4H3,(H,25,28)
InChIKeyIWRXSBJZPCBVTK-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.54
Rot. Bonds6

About 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 72661438) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID72661438
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC Name4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3F)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H27ClFN3O3/c1-12(2)7-15-11-27(19(8-13(3)4)21(28)25-15)22(29)18-10-20(30-26-18)16-6-5-14(23)9-17(16)24/h5-6,9-10,12-13,15,19H,7-8,11H2,1-4H3,(H,25,28)
InChIKeyIWRXSBJZPCBVTK-UHFFFAOYSA-N
XLogP4.54
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456540
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661510
4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-1-methyl-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 77456608
3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
CID 77456553
4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456424
(2,4-dimethylpiperazin-1-yl)-[5-(2-fluoro-4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 71877149
4-[2-(4-chlorophenyl)cyclopropanecarbonyl]-6-(cyclopropylmethyl)-3-(2-methylpropyl)piperazin-2-one
CID 77456720
4-(5-tert-butyl-1,2-oxazole-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 146124789
[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95302784

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 72661438) is 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3F)on2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is IWRXSBJZPCBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-12(2)7-15-11-27(19(8-13(3)4)21(28)25-15)22(29)18-10-20(30-26-18)16-6-5-14(23)9-17(16)24/h5-6,9-10,12-13,15,19H,7-8,11H2,1-4H3,(H,25,28).
What are the key properties of 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 435.93 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 72661438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).