1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one

C28H39ClFN3O3 — CID 5012859

IUPAC1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1C
InChIInChI=1S/C28H39ClFN3O3/c1-4-5-6-7-8-9-10-11-12-16-24(34)33-18-17-32(19-20(33)2)28(35)25-21(3)36-31-27(25)26-22(29)14-13-15-23(26)30/h13-15,20H,4-12,16-19H2,1-3H3
InChIKeyURODRLBIJUXBOY-UHFFFAOYSA-N
MW520.09 g/mol
LogP7.04
Rot. Bonds12

About 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one

1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one (PubChem CID 5012859) has the molecular formula C28H39ClFN3O3 and a molecular weight of 520.09 g/mol. Its IUPAC name is 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one
PubChem CID5012859
Molecular FormulaC28H39ClFN3O3
Molecular Weight520.09 g/mol
Exact Mass519.27
IUPAC Name1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1C
InChIInChI=1S/C28H39ClFN3O3/c1-4-5-6-7-8-9-10-11-12-16-24(34)33-18-17-32(19-20(33)2)28(35)25-21(3)36-31-27(25)26-22(29)14-13-15-23(26)30/h13-15,20H,4-12,16-19H2,1-3H3
InChIKeyURODRLBIJUXBOY-UHFFFAOYSA-N
XLogP7.04
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.09
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one?
The IUPAC name of 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one (CID 5012859) is 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one?
The canonical SMILES for 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1C.
What is the InChIKey of 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one?
The InChIKey is URODRLBIJUXBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClFN3O3/c1-4-5-6-7-8-9-10-11-12-16-24(34)33-18-17-32(19-20(33)2)28(35)25-21(3)36-31-27(25)26-22(29)14-13-15-23(26)30/h13-15,20H,4-12,16-19H2,1-3H3.
What are the key properties of 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one?
1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one has a molecular weight of 520.09 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylpiperazin-1-yl]dodecan-1-one is sourced from PubChem (CID 5012859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).