N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide

C22H18Cl3F3N2O2 — CID 86723375

IUPACN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl)C1CCC1
InChIInChI=1S/C22H18Cl3F3N2O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(30-32-21)19(16-6-1-2-7-17(16)25)29-20(31)12-4-3-5-12/h1-2,6-10,12,19H,3-5,11H2,(H,29,31)
InChIKeyRREYJSFHOSDEGE-UHFFFAOYSA-N
MW505.75 g/mol
LogP6.84
Rot. Bonds5

About N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide

N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide (PubChem CID 86723375) has the molecular formula C22H18Cl3F3N2O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide
PubChem CID86723375
Molecular FormulaC22H18Cl3F3N2O2
Molecular Weight505.75 g/mol
Exact Mass504.04
IUPAC NameN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl)C1CCC1
InChIInChI=1S/C22H18Cl3F3N2O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(30-32-21)19(16-6-1-2-7-17(16)25)29-20(31)12-4-3-5-12/h1-2,6-10,12,19H,3-5,11H2,(H,29,31)
InChIKeyRREYJSFHOSDEGE-UHFFFAOYSA-N
XLogP6.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide (CID 86723375) is N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide is O=C(NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl)C1CCC1.
What is the InChIKey of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide?
The InChIKey is RREYJSFHOSDEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N2O2/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-18(30-32-21)19(16-6-1-2-7-17(16)25)29-20(31)12-4-3-5-12/h1-2,6-10,12,19H,3-5,11H2,(H,29,31).
What are the key properties of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide?
N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide has a molecular weight of 505.75 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 86723375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).