1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H21F3N2O3 — CID 142037964

About 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142037964) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 142037964
• Molecular Formula: C23H21F3N2O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1
• InChI: InChI=1S/C23H21F3N2O3/c1-14-10-17-13-31-20(29)22(17,11-14)12-15-2-6-18(7-3-15)27-21(30)28-19-8-4-16(5-9-19)23(24,25)26/h2-9,17H,1,10-13H2,(H2,27,28,30)
• InChIKey: BMEUHEQKAJNMAL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 142037964) is 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1.

What is the InChIKey of 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is BMEUHEQKAJNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-14-10-17-13-31-20(29)22(17,11-14)12-15-2-6-18(7-3-15)27-21(30)28-19-8-4-16(5-9-19)23(24,25)26/h2-9,17H,1,10-13H2,(H2,27,28,30).

What are the key properties of 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 430.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).