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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C41H49F3N2O5 — CID 4081849

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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C41H49F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h5-7,9-11,13-15,17-19,24,27,32,36,47,50H,8,12,16,20-23,25-26H2,1-4H3,(H,45,49)
InChIKeyJCKZEMCTIWXKDF-UHFFFAOYSA-N
MW706.85 g/mol
LogP8.47
Rot. Bonds8

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-propan-2-yl-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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 4081849) has the molecular formula C41H49F3N2O5 and a molecular weight of 706.85 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-propan-2-yl-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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID4081849
Molecular FormulaC41H49F3N2O5
Molecular Weight706.85 g/mol
Exact Mass706.36
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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C41H49F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h5-7,9-11,13-15,17-19,24,27,32,36,47,50H,8,12,16,20-23,25-26H2,1-4H3,(H,45,49)
InChIKeyJCKZEMCTIWXKDF-UHFFFAOYSA-N
XLogP8.47
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 4081849) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccccc2)CC(O)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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is JCKZEMCTIWXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N2O5/c1-27(2)45-38(49)46(25-29-13-17-33(18-14-29)51-41(42,43)44)26-40(50)22-20-36-34-19-15-30(24-35(34)37(48)31-10-6-5-7-11-31)23-32(47)16-12-28(3)9-8-21-39(36,40)4/h5-7,9-11,13-15,17-19,24,27,32,36,47,50H,8,12,16,20-23,25-26H2,1-4H3,(H,45,49).
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-propan-2-yl-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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 706.85 g/mol, XLogP of 8.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 4081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).