N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide

C23H16ClF9N2O2 — CID 44628298

About N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide (PubChem CID 44628298) has the molecular formula C23H16ClF9N2O2 and a molecular weight of 558.83 g/mol. Its IUPAC name is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 44628298
• Molecular Formula: C23H16ClF9N2O2
• Molecular Weight: 558.83 g/mol
• Exact Mass: 558.08
• IUPAC Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl)C1CC1
• InChI: InChI=1S/C23H16ClF9N2O2/c24-17-5-12(3-4-13(17)10-34-19(36)11-1-2-11)18-9-20(37-35-18,23(31,32)33)14-6-15(21(25,26)27)8-16(7-14)22(28,29)30/h3-8,11H,1-2,9-10H2,(H,34,36)
• InChIKey: WQFRBCQYBAXSLF-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.83
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide (CID 44628298) is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl)C1CC1.

What is the InChIKey of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The InChIKey is WQFRBCQYBAXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF9N2O2/c24-17-5-12(3-4-13(17)10-34-19(36)11-1-2-11)18-9-20(37-35-18,23(31,32)33)14-6-15(21(25,26)27)8-16(7-14)22(28,29)30/h3-8,11H,1-2,9-10H2,(H,34,36).

What are the key properties of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 558.83 g/mol, XLogP of 6.99, 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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 44628298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).