1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea

C48H48ClF3N2O5 — CID 3263545

About 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea

1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea (PubChem CID 3263545) has the molecular formula C48H48ClF3N2O5 and a molecular weight of 825.37 g/mol. Its IUPAC name is 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
• PubChem CID: 3263545
• Molecular Formula: C48H48ClF3N2O5
• Molecular Weight: 825.37 g/mol
• Exact Mass: 824.32
• IUPAC Name: 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C48H48ClF3N2O5/c1-31-10-9-24-46(2)40(23-25-47(46,58)30-54(29-32-11-5-3-6-12-32)45(57)53-35-13-7-4-8-14-35)37-19-16-33(26-36(55)18-15-31)27-38(37)44(56)43-22-21-42(59-43)39-28-34(48(50,51)52)17-20-41(39)49/h3-8,10-14,16-17,19-22,27-28,36,40,55,58H,9,15,18,23-26,29-30H2,1-2H3,(H,53,57)
• InChIKey: AXUALCJRLSWNEO-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.37
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea?

The IUPAC name of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea (CID 3263545) is 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea.

What is the SMILES notation for 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea?

The canonical SMILES for 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

What is the InChIKey of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea?

The InChIKey is AXUALCJRLSWNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClF3N2O5/c1-31-10-9-24-46(2)40(23-25-47(46,58)30-54(29-32-11-5-3-6-12-32)45(57)53-35-13-7-4-8-14-35)37-19-16-33(26-36(55)18-15-31)27-38(37)44(56)43-22-21-42(59-43)39-28-34(48(50,51)52)17-20-41(39)49/h3-8,10-14,16-17,19-22,27-28,36,40,55,58H,9,15,18,23-26,29-30H2,1-2H3,(H,53,57).

What are the key properties of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea?

1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea has a molecular weight of 825.37 g/mol, XLogP of 11.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea is sourced from PubChem (CID 3263545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).