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

C45H55F3N2O6 — CID 3260743

IUPAC1-[[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
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)C4CCCCC4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H55F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h8,12-16,18-22,27,33,35,40,51,54H,4-7,9-11,17,23-26,28-29H2,1-3H3,(H,49,53)
InChIKeyGLPVQSIFDBUHCU-UHFFFAOYSA-N
MW776.94 g/mol
LogP10.13
Rot. Bonds9

About 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

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 (PubChem CID 3260743) has the molecular formula C45H55F3N2O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID3260743
Molecular FormulaC45H55F3N2O6
Molecular Weight776.94 g/mol
Exact Mass776.40
IUPAC Name1-[[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
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)C4CCCCC4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C45H55F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h8,12-16,18-22,27,33,35,40,51,54H,4-7,9-11,17,23-26,28-29H2,1-3H3,(H,49,53)
InChIKeyGLPVQSIFDBUHCU-UHFFFAOYSA-N
XLogP10.13
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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 1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 68426648
1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 68427636
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)C4CCCCC4)CC(O)CCC(C)=CCCC32C)cc1.
What is the InChIKey of 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?
The InChIKey is GLPVQSIFDBUHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N2O6/c1-30-8-7-24-43(2)40(38-22-14-32(26-35(51)17-11-30)27-39(38)41(52)33-9-5-4-6-10-33)23-25-44(43,54)29-50(42(53)49-34-15-20-36(55-3)21-16-34)28-31-12-18-37(19-13-31)56-45(46,47)48/h8,12-16,18-22,27,33,35,40,51,54H,4-7,9-11,17,23-26,28-29H2,1-3H3,(H,49,53).
What are the key properties of 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?
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 has a molecular weight of 776.94 g/mol, XLogP of 10.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3260743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).