[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C24H21Cl2F6N3O2 — CID 118053499

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C24H21Cl2F6N3O2/c1-14-8-15(2-3-19(14)21(36)35-6-4-34(5-7-35)13-23(27,28)29)20-12-22(37-33-20,24(30,31)32)16-9-17(25)11-18(26)10-16/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyPJBCZXZTQGIBBK-UHFFFAOYSA-N
MW568.35 g/mol
LogP6.20
Rot. Bonds4

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 118053499) has the molecular formula C24H21Cl2F6N3O2 and a molecular weight of 568.35 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID118053499
Molecular FormulaC24H21Cl2F6N3O2
Molecular Weight568.35 g/mol
Exact Mass567.09
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C24H21Cl2F6N3O2/c1-14-8-15(2-3-19(14)21(36)35-6-4-34(5-7-35)13-23(27,28)29)20-12-22(37-33-20,24(30,31)32)16-9-17(25)11-18(26)10-16/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyPJBCZXZTQGIBBK-UHFFFAOYSA-N
XLogP6.20
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methanone
CID 144840630
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
4-[2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118053536
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 59563487
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 118053499) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is PJBCZXZTQGIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F6N3O2/c1-14-8-15(2-3-19(14)21(36)35-6-4-34(5-7-35)13-23(27,28)29)20-12-22(37-33-20,24(30,31)32)16-9-17(25)11-18(26)10-16/h2-3,8-11H,4-7,12-13H2,1H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 568.35 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118053499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).