1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H26F3N3O3 — CID 123590450

About 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123590450) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123590450
• Molecular Formula: C27H26F3N3O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC1=C(C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C#N)cc2)C(=O)CC2(CCOCC2)C1
• InChI: InChI=1S/C27H26F3N3O3/c1-17-14-26(9-11-36-12-10-26)15-22(34)23(17)24(19-7-5-18(16-31)6-8-19)33-25(35)32-21-4-2-3-20(13-21)27(28,29)30/h2-8,13,24H,9-12,14-15H2,1H3,(H2,32,33,35)
• InChIKey: AHSJPRALSQRNBL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123590450) is 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is CC1=C(C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C#N)cc2)C(=O)CC2(CCOCC2)C1.

What is the InChIKey of 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is AHSJPRALSQRNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-17-14-26(9-11-36-12-10-26)15-22(34)23(17)24(19-7-5-18(16-31)6-8-19)33-25(35)32-21-4-2-3-20(13-21)27(28,29)30/h2-8,13,24H,9-12,14-15H2,1H3,(H2,32,33,35).

What are the key properties of 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 497.52 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123590450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).