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

C23H21Cl2F3N2O2 — CID 54767672

IUPACN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CCC1
InChIInChI=1S/C23H21Cl2F3N2O2/c1-13-7-15(5-6-16(13)12-29-21(31)14-3-2-4-14)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,14H,2-4,11-12H2,1H3,(H,29,31)
InChIKeySSUMCBQJVGAEFR-UHFFFAOYSA-N
MW485.33 g/mol
LogP6.30
Rot. Bonds5

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

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide (PubChem CID 54767672) has the molecular formula C23H21Cl2F3N2O2 and a molecular weight of 485.33 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide
PubChem CID54767672
Molecular FormulaC23H21Cl2F3N2O2
Molecular Weight485.33 g/mol
Exact Mass484.09
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CCC1
InChIInChI=1S/C23H21Cl2F3N2O2/c1-13-7-15(5-6-16(13)12-29-21(31)14-3-2-4-14)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,14H,2-4,11-12H2,1H3,(H,29,31)
InChIKeySSUMCBQJVGAEFR-UHFFFAOYSA-N
XLogP6.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide (CID 54767672) is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CCC1.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide?
The InChIKey is SSUMCBQJVGAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O2/c1-13-7-15(5-6-16(13)12-29-21(31)14-3-2-4-14)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h5-10,14H,2-4,11-12H2,1H3,(H,29,31).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide?
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide has a molecular weight of 485.33 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 54767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).