1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C45H49F3N2O6 — CID 3627044

IUPAC1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H49F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h4-6,8-10,12-16,18-22,27,35,40,51,54H,7,11,17,23-26,28-29H2,1-3H3,(H,49,53)
InChIKeyIWXKDIPCZXPZDK-UHFFFAOYSA-N
MW770.89 g/mol
LogP9.60
Rot. Bonds9

About 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3627044) has the molecular formula C45H49F3N2O6 and a molecular weight of 770.89 g/mol. Its IUPAC name is 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3627044
Molecular FormulaC45H49F3N2O6
Molecular Weight770.89 g/mol
Exact Mass770.35
IUPAC Name1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H49F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h4-6,8-10,12-16,18-22,27,35,40,51,54H,7,11,17,23-26,28-29H2,1-3H3,(H,49,53)
InChIKeyIWXKDIPCZXPZDK-UHFFFAOYSA-N
XLogP9.60
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 3627044) is 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is COc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4)CC(O)CCC(C)=CCCC32C)cc1.
What is the InChIKey of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is IWXKDIPCZXPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h4-6,8-10,12-16,18-22,27,35,40,51,54H,7,11,17,23-26,28-29H2,1-3H3,(H,49,53).
What are the key properties of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 770.89 g/mol, XLogP of 9.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3627044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).