[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone

C22H18Cl2F3N3O2 — CID 70981464

IUPAC[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H18Cl2F3N3O2/c1-13-19(20(28-32-13)14-3-2-4-15(11-14)22(25,26)27)21(31)30-9-7-29(8-10-30)16-5-6-17(23)18(24)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyDBKANSUTJUIPDE-UHFFFAOYSA-N
MW484.31 g/mol
LogP5.94
Rot. Bonds3

About [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone

[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone (PubChem CID 70981464) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
PubChem CID70981464
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H18Cl2F3N3O2/c1-13-19(20(28-32-13)14-3-2-4-15(11-14)22(25,26)27)21(31)30-9-7-29(8-10-30)16-5-6-17(23)18(24)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyDBKANSUTJUIPDE-UHFFFAOYSA-N
XLogP5.94
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-hydroxyphenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575915
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
CID 66576387
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
[5-amino-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 70982322
[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124876165
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 2812652
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 112791328
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 17191313
1-[4-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 1247458
[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone
CID 151214922

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone (CID 70981464) is [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone is Cc1onc(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
The InChIKey is DBKANSUTJUIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O2/c1-13-19(20(28-32-13)14-3-2-4-15(11-14)22(25,26)27)21(31)30-9-7-29(8-10-30)16-5-6-17(23)18(24)12-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone?
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone has a molecular weight of 484.31 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 70981464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).