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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea

C48H55F3N2O6 — CID 3491925

IUPAC1-[[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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
SMILESCOc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C48H55F3N2O6/c1-31-11-10-23-46(3)42(40-21-17-33(25-38(54)19-16-31)26-41(40)44(55)35-14-9-15-37(27-35)48(49,50)51)22-24-47(46,57)30-53(29-36-18-20-39(58-4)28-43(36)59-5)45(56)52-32(2)34-12-7-6-8-13-34/h6-9,11-15,17-18,20-21,26-28,32,38,42,54,57H,10,16,19,22-25,29-30H2,1-5H3,(H,52,56)
InChIKeyPEGXJFSVIIBMKC-UHFFFAOYSA-N
MW812.97 g/mol
LogP9.97
Rot. Bonds10

About 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea

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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (PubChem CID 3491925) has the molecular formula C48H55F3N2O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[[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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
PubChem CID3491925
Molecular FormulaC48H55F3N2O6
Molecular Weight812.97 g/mol
Exact Mass812.40
IUPAC Name1-[[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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
SMILESCOc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C48H55F3N2O6/c1-31-11-10-23-46(3)42(40-21-17-33(25-38(54)19-16-31)26-41(40)44(55)35-14-9-15-37(27-35)48(49,50)51)22-24-47(46,57)30-53(29-36-18-20-39(58-4)28-43(36)59-5)45(56)52-32(2)34-12-7-6-8-13-34/h6-9,11-15,17-18,20-21,26-28,32,38,42,54,57H,10,16,19,22-25,29-30H2,1-5H3,(H,52,56)
InChIKeyPEGXJFSVIIBMKC-UHFFFAOYSA-N
XLogP9.97
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea with MolForge

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Related Compounds

(2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 170587599
(2S)-2-[[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylbenzoyl]amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170589004
4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 68877119
4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 68877122
4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 68993646
N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214141
N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214142
(3R)-N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carboxamide
CID 169081797
N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide
CID 169081845
(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 177027472
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 177027548
(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 177027576

Frequently Asked Questions

What is the IUPAC name of 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?
The IUPAC name of 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (CID 3491925) is 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1.
What is the InChIKey of 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?
The InChIKey is PEGXJFSVIIBMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N2O6/c1-31-11-10-23-46(3)42(40-21-17-33(25-38(54)19-16-31)26-41(40)44(55)35-14-9-15-37(27-35)48(49,50)51)22-24-47(46,57)30-53(29-36-18-20-39(58-4)28-43(36)59-5)45(56)52-32(2)34-12-7-6-8-13-34/h6-9,11-15,17-18,20-21,26-28,32,38,42,54,57H,10,16,19,22-25,29-30H2,1-5H3,(H,52,56).
What are the key properties of 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?
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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea has a molecular weight of 812.97 g/mol, XLogP of 9.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 3491925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).