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

C45H47F5N2O6 — CID 3345509

IUPAC1-[[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
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H47F5N2O6/c1-28-5-4-21-43(2)38(36-18-9-30(23-33(53)13-6-28)24-37(36)41(54)31-10-19-39(46)40(47)25-31)20-22-44(43,56)27-52(42(55)51-32-11-16-34(57-3)17-12-32)26-29-7-14-35(15-8-29)58-45(48,49)50/h5,7-12,14-19,24-25,33,38,53,56H,4,6,13,20-23,26-27H2,1-3H3,(H,51,55)
InChIKeyYVSJUDOTCZVDFW-UHFFFAOYSA-N
MW806.87 g/mol
LogP9.88
Rot. Bonds9

About 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

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 (PubChem CID 3345509) has the molecular formula C45H47F5N2O6 and a molecular weight of 806.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID3345509
Molecular FormulaC45H47F5N2O6
Molecular Weight806.87 g/mol
Exact Mass806.34
IUPAC Name1-[[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
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H47F5N2O6/c1-28-5-4-21-43(2)38(36-18-9-30(23-33(53)13-6-28)24-37(36)41(54)31-10-19-39(46)40(47)25-31)20-22-44(43,56)27-52(42(55)51-32-11-16-34(57-3)17-12-32)26-29-7-14-35(15-8-29)58-45(48,49)50/h5,7-12,14-19,24-25,33,38,53,56H,4,6,13,20-23,26-27H2,1-3H3,(H,51,55)
InChIKeyYVSJUDOTCZVDFW-UHFFFAOYSA-N
XLogP9.88
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.87
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-[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]prop-2-ynyl]-3-(4-methoxyphenyl)urea
CID 50898676
Methyl 4-[[[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoate
CID 69616656
1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-methoxyphenyl)urea
CID 70496762
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-ynyl]-3-(4-methoxyphenyl)urea
CID 88709184
(11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88985388
(11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88985490
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-(4-methoxyphenyl)urea
CID 88994970
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-(4-methoxyphenyl)urea
CID 89036403
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-(4-methoxyphenyl)urea
CID 89262115
(3R)-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-[3-(dipropylcarbamoyl)-5-methylphenyl]-1-hydroxy-4-oxobutyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 148083632
3-[(1S)-2-[(3,5-difluorophenyl)methyl]-4-[3-(dipropylcarbamoyl)-5-methylphenyl]-1-hydroxy-4-oxobutyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 148083633
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-(4-methoxyphenyl)urea
CID 173491669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1.
What is the InChIKey of 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?
The InChIKey is YVSJUDOTCZVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F5N2O6/c1-28-5-4-21-43(2)38(36-18-9-30(23-33(53)13-6-28)24-37(36)41(54)31-10-19-39(46)40(47)25-31)20-22-44(43,56)27-52(42(55)51-32-11-16-34(57-3)17-12-32)26-29-7-14-35(15-8-29)58-45(48,49)50/h5,7-12,14-19,24-25,33,38,53,56H,4,6,13,20-23,26-27H2,1-3H3,(H,51,55).
What are the key properties of 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?
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 has a molecular weight of 806.87 g/mol, XLogP of 9.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3345509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).