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-(1-phenylethyl)urea

C46H51F3N2O4 — CID 3505644

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-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C46H51F3N2O4/c1-31-12-11-24-44(3)41(39-22-20-34(26-38(52)21-19-31)27-40(39)42(53)36-17-10-18-37(28-36)46(47,48)49)23-25-45(44,55)30-51(29-33-13-6-4-7-14-33)43(54)50-32(2)35-15-8-5-9-16-35/h4-10,12-18,20,22,27-28,32,38,41,52,55H,11,19,21,23-26,29-30H2,1-3H3,(H,50,54)
InChIKeyHAOFIPRDGYXETI-UHFFFAOYSA-N
MW752.92 g/mol
LogP9.95
Rot. Bonds8

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-(1-phenylethyl)urea

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-(1-phenylethyl)urea (PubChem CID 3505644) has the molecular formula C46H51F3N2O4 and a molecular weight of 752.92 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-(1-phenylethyl)urea.

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-(1-phenylethyl)urea
PubChem CID3505644
Molecular FormulaC46H51F3N2O4
Molecular Weight752.92 g/mol
Exact Mass752.38
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-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C46H51F3N2O4/c1-31-12-11-24-44(3)41(39-22-20-34(26-38(52)21-19-31)27-40(39)42(53)36-17-10-18-37(28-36)46(47,48)49)23-25-45(44,55)30-51(29-33-13-6-4-7-14-33)43(54)50-32(2)35-15-8-5-9-16-35/h4-10,12-18,20,22,27-28,32,38,41,52,55H,11,19,21,23-26,29-30H2,1-3H3,(H,50,54)
InChIKeyHAOFIPRDGYXETI-UHFFFAOYSA-N
XLogP9.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 59.95
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-(1-phenylethyl)urea with MolForge

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Related Compounds

3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56846936
3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496255
3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57512752
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 58866068
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide
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N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 69298719
3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 76543524
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 91118648
N-[1-[4-[9-(hydroxymethyl)fluoren-9-yl]butyl]piperidin-4-yl]-2,4-dimethylbenzamide;2,2,2-trifluoro-N-methylethanamine
CID 141849339
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide
CID 160818703
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-[[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]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
CID 3333957

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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea (CID 3505644) 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-(1-phenylethyl)urea.
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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)C(=O)NC(C)c2ccccc2)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-(1-phenylethyl)urea?
The InChIKey is HAOFIPRDGYXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F3N2O4/c1-31-12-11-24-44(3)41(39-22-20-34(26-38(52)21-19-31)27-40(39)42(53)36-17-10-18-37(28-36)46(47,48)49)23-25-45(44,55)30-51(29-33-13-6-4-7-14-33)43(54)50-32(2)35-15-8-5-9-16-35/h4-10,12-18,20,22,27-28,32,38,41,52,55H,11,19,21,23-26,29-30H2,1-3H3,(H,50,54).
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-(1-phenylethyl)urea?
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-(1-phenylethyl)urea has a molecular weight of 752.92 g/mol, XLogP of 9.95, 8 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-(1-phenylethyl)urea is sourced from PubChem (CID 3505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).