1-benzyl-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

C44H47F3N2O4 — CID 3403294

IUPAC1-benzyl-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(Cc2ccccc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C44H47F3N2O4/c1-30-11-10-23-42(2)39(22-24-43(42,53)29-49(28-31-12-5-3-6-13-31)41(52)48-35-16-7-4-8-17-35)37-21-19-32(25-36(50)20-18-30)26-38(37)40(51)33-14-9-15-34(27-33)44(45,46)47/h3-9,11-17,19,21,26-27,36,39,50,53H,10,18,20,22-25,28-29H2,1-2H3,(H,48,52)
InChIKeyNLBPBKBIGDTQDJ-UHFFFAOYSA-N
MW724.86 g/mol
LogP9.71
Rot. Bonds7

About 1-benzyl-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-benzyl-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 3403294) has the molecular formula C44H47F3N2O4 and a molecular weight of 724.86 g/mol. Its IUPAC name is 1-benzyl-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-benzyl-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 CID3403294
Molecular FormulaC44H47F3N2O4
Molecular Weight724.86 g/mol
Exact Mass724.35
IUPAC Name1-benzyl-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(Cc2ccccc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C44H47F3N2O4/c1-30-11-10-23-42(2)39(22-24-43(42,53)29-49(28-31-12-5-3-6-13-31)41(52)48-35-16-7-4-8-17-35)37-21-19-32(25-36(50)20-18-30)26-38(37)40(51)33-14-9-15-34(27-33)44(45,46)47/h3-9,11-17,19,21,26-27,36,39,50,53H,10,18,20,22-25,28-29H2,1-2H3,(H,48,52)
InChIKeyNLBPBKBIGDTQDJ-UHFFFAOYSA-N
XLogP9.71
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-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 with MolForge

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Related Compounds

1-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]-3-phenylurea
CID 88994838
1-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]-3-phenylurea
CID 89036396
1-[(E)-3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-phenylurea
CID 89262074
1-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-phenylurea
CID 173491660
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]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3260742
1-[[17-(Cyclohexanecarbonyl)-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 3260743
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3315162
1-[[17-(3,4-Difluorobenzoyl)-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 3345509
1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3347635
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-(4-methoxyphenyl)urea
CID 3366426
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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3391613
1-(1-Adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3409959

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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-benzyl-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 3403294) is 1-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of 1-benzyl-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 NLBPBKBIGDTQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N2O4/c1-30-11-10-23-42(2)39(22-24-43(42,53)29-49(28-31-12-5-3-6-13-31)41(52)48-35-16-7-4-8-17-35)37-21-19-32(25-36(50)20-18-30)26-38(37)40(51)33-14-9-15-34(27-33)44(45,46)47/h3-9,11-17,19,21,26-27,36,39,50,53H,10,18,20,22-25,28-29H2,1-2H3,(H,48,52).
What are the key properties of 1-benzyl-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-benzyl-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 724.86 g/mol, XLogP of 9.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-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 3403294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).