3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

C18H12Cl2F4N2O2 — CID 154015198

IUPAC3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1C1=NO[C@@](c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C18H12Cl2F4N2O2/c1-8-10(3-2-4-11(8)16(25)27)14-7-17(28-26-14,18(22,23)24)9-5-12(19)15(21)13(20)6-9/h2-6H,7H2,1H3,(H2,25,27)/t17-/m0/s1
InChIKeyXFZOMWLBJHHHPH-KRWDZBQOSA-N
MW435.20 g/mol
LogP5.12
Rot. Bonds3

About 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 154015198) has the molecular formula C18H12Cl2F4N2O2 and a molecular weight of 435.20 g/mol. Its IUPAC name is 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
PubChem CID154015198
Molecular FormulaC18H12Cl2F4N2O2
Molecular Weight435.20 g/mol
Exact Mass434.02
IUPAC Name3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1C1=NO[C@@](c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C18H12Cl2F4N2O2/c1-8-10(3-2-4-11(8)16(25)27)14-7-17(28-26-14,18(22,23)24)9-5-12(19)15(21)13(20)6-9/h2-6H,7H2,1H3,(H2,25,27)/t17-/m0/s1
InChIKeyXFZOMWLBJHHHPH-KRWDZBQOSA-N
XLogP5.12
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.20
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 155268215
2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carboxamide
CID 88924562
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-amine
CID 164873478
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide
CID 87403656
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid
CID 146303343
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid
CID 121439305
methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate
CID 166155907
tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 58498015
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 140578772
3-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
CID 175350951

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The IUPAC name of 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 154015198) is 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The canonical SMILES for 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is Cc1c(C(N)=O)cccc1C1=NO[C@@](c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)C1.
What is the InChIKey of 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The InChIKey is XFZOMWLBJHHHPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H12Cl2F4N2O2/c1-8-10(3-2-4-11(8)16(25)27)14-7-17(28-26-14,18(22,23)24)9-5-12(19)15(21)13(20)6-9/h2-6H,7H2,1H3,(H2,25,27)/t17-/m0/s1.
What are the key properties of 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 435.20 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 154015198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).