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

C21H17Cl2F3N4O3 — CID 66576387

IUPAC[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
SMILESNc1onc(-c2cccc(OC(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H17Cl2F3N4O3/c22-15-5-4-13(11-16(15)23)29-6-8-30(9-7-29)20(31)17-18(28-33-19(17)27)12-2-1-3-14(10-12)32-21(24,25)26/h1-5,10-11H,6-9,27H2
InChIKeyUYILCXLLAGPJNV-UHFFFAOYSA-N
MW501.29 g/mol
LogP5.09
Rot. Bonds4

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

[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone (PubChem CID 66576387) has the molecular formula C21H17Cl2F3N4O3 and a molecular weight of 501.29 g/mol. Its IUPAC name is [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
PubChem CID66576387
Molecular FormulaC21H17Cl2F3N4O3
Molecular Weight501.29 g/mol
Exact Mass500.06
IUPAC Name[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
SMILESNc1onc(-c2cccc(OC(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H17Cl2F3N4O3/c22-15-5-4-13(11-16(15)23)29-6-8-30(9-7-29)20(31)17-18(28-33-19(17)27)12-2-1-3-14(10-12)32-21(24,25)26/h1-5,10-11H,6-9,27H2
InChIKeyUYILCXLLAGPJNV-UHFFFAOYSA-N
XLogP5.09
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 70981464
[5-amino-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 70982322
[5-amino-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 66576539
4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 174687284
[4-(4-hydroxyphenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575915
[5-amino-3-(2-chlorophenyl)-1,2-oxazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 66576077
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
4-pyridin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-amine
CID 69060257
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4793470
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanone
CID 70980862

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone (CID 66576387) is [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone is Nc1onc(-c2cccc(OC(F)(F)F)c2)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone?
The InChIKey is UYILCXLLAGPJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O3/c22-15-5-4-13(11-16(15)23)29-6-8-30(9-7-29)20(31)17-18(28-33-19(17)27)12-2-1-3-14(10-12)32-21(24,25)26/h1-5,10-11H,6-9,27H2.
What are the key properties of [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone?
[5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone has a molecular weight of 501.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 66576387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).