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

C48H57F3N2O4 — CID 4095420

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-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C48H57F3N2O4/c1-31-8-7-18-45(2)42(40-16-14-32(23-39(54)15-13-31)24-41(40)43(55)36-9-6-10-37(25-36)48(49,50)51)17-19-47(45,57)30-53(44(56)52-38-11-4-3-5-12-38)29-46-26-33-20-34(27-46)22-35(21-33)28-46/h3-6,8-12,14,16,24-25,33-35,39,42,54,57H,7,13,15,17-23,26-30H2,1-2H3,(H,52,56)
InChIKeyGAJCIZLLAZRFMJ-UHFFFAOYSA-N
MW782.99 g/mol
LogP10.73
Rot. Bonds7

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-phenylurea

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 (PubChem CID 4095420) has the molecular formula C48H57F3N2O4 and a molecular weight of 782.99 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-phenylurea.

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-phenylurea
PubChem CID4095420
Molecular FormulaC48H57F3N2O4
Molecular Weight782.99 g/mol
Exact Mass782.43
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-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C48H57F3N2O4/c1-31-8-7-18-45(2)42(40-16-14-32(23-39(54)15-13-31)24-41(40)43(55)36-9-6-10-37(25-36)48(49,50)51)17-19-47(45,57)30-53(44(56)52-38-11-4-3-5-12-38)29-46-26-33-20-34(27-46)22-35(21-33)28-46/h3-6,8-12,14,16,24-25,33-35,39,42,54,57H,7,13,15,17-23,26-30H2,1-2H3,(H,52,56)
InChIKeyGAJCIZLLAZRFMJ-UHFFFAOYSA-N
XLogP10.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(1-phenylethyl)urea
CID 4086293
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
[(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
[(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-(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
[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-[[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
N-benzyl-N-[[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]thiophene-2-sulfonamide
CID 4549808
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-(3-methoxypropyl)urea
CID 4066363
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725449
1-[[17-(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-phenyl-1-propylurea
CID 3631742

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-phenylurea?
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-phenylurea (CID 4095420) 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-phenylurea.
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-phenylurea?
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-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Nc2ccccc2)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-phenylurea?
The InChIKey is GAJCIZLLAZRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F3N2O4/c1-31-8-7-18-45(2)42(40-16-14-32(23-39(54)15-13-31)24-41(40)43(55)36-9-6-10-37(25-36)48(49,50)51)17-19-47(45,57)30-53(44(56)52-38-11-4-3-5-12-38)29-46-26-33-20-34(27-46)22-35(21-33)28-46/h3-6,8-12,14,16,24-25,33-35,39,42,54,57H,7,13,15,17-23,26-30H2,1-2H3,(H,52,56).
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-phenylurea?
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 has a molecular weight of 782.99 g/mol, XLogP of 10.73, 7 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-phenylurea is sourced from PubChem (CID 4095420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).