1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea

C50H61F3N2O4 — CID 4086293

IUPAC1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C50H61F3N2O4/c1-32-9-8-19-47(3)44(42-17-15-34(24-41(56)16-14-32)25-43(42)45(57)39-12-7-13-40(26-39)50(51,52)53)18-20-49(47,59)31-55(46(58)54-33(2)38-10-5-4-6-11-38)30-48-27-35-21-36(28-48)23-37(22-35)29-48/h4-7,9-13,15,17,25-26,33,35-37,41,44,56,59H,8,14,16,18-24,27-31H2,1-3H3,(H,54,58)
InChIKeyDFRZWGRBXHIIRL-UHFFFAOYSA-N
MW811.04 g/mol
LogP10.96
Rot. Bonds8

About 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea (PubChem CID 4086293) has the molecular formula C50H61F3N2O4 and a molecular weight of 811.04 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea
PubChem CID4086293
Molecular FormulaC50H61F3N2O4
Molecular Weight811.04 g/mol
Exact Mass810.46
IUPAC Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C50H61F3N2O4/c1-32-9-8-19-47(3)44(42-17-15-34(24-41(56)16-14-32)25-43(42)45(57)39-12-7-13-40(26-39)50(51,52)53)18-20-49(47,59)31-55(46(58)54-33(2)38-10-5-4-6-11-38)30-48-27-35-21-36(28-48)23-37(22-35)29-48/h4-7,9-13,15,17,25-26,33,35-37,41,44,56,59H,8,14,16,18-24,27-31H2,1-3H3,(H,54,58)
InChIKeyDFRZWGRBXHIIRL-UHFFFAOYSA-N
XLogP10.96
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 4095420
1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6727553
[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6727585
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 5095411
1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
CID 4065298
1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3631954
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725428
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6727860
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4990857
N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 6727946
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
CID 4576767
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
CID 6727396

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea (CID 4086293) is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea?
The InChIKey is DFRZWGRBXHIIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61F3N2O4/c1-32-9-8-19-47(3)44(42-17-15-34(24-41(56)16-14-32)25-43(42)45(57)39-12-7-13-40(26-39)50(51,52)53)18-20-49(47,59)31-55(46(58)54-33(2)38-10-5-4-6-11-38)30-48-27-35-21-36(28-48)23-37(22-35)29-48/h4-7,9-13,15,17,25-26,33,35-37,41,44,56,59H,8,14,16,18-24,27-31H2,1-3H3,(H,54,58).
What are the key properties of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea?
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea has a molecular weight of 811.04 g/mol, XLogP of 10.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 4086293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).