[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone

C47H52ClF3N2O3 — CID 3525556

IUPAC[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C47H52ClF3N2O3/c1-42-18-15-36(54)28-44(42)21-22-46(37(29-44)41(55)33-9-6-10-34(27-33)47(49,50)51)38(42)16-19-43(2)39(46)17-20-45(43,56)30-52-23-25-53(26-24-52)40(31-7-4-3-5-8-31)32-11-13-35(48)14-12-32/h3-14,21-22,27,29,36,38-40,54,56H,15-20,23-26,28,30H2,1-2H3
InChIKeyCIUBZSLBALPVNN-UHFFFAOYSA-N
MW785.39 g/mol
LogP9.54
Rot. Bonds7

About [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone

[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3525556) has the molecular formula C47H52ClF3N2O3 and a molecular weight of 785.39 g/mol. Its IUPAC name is [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID3525556
Molecular FormulaC47H52ClF3N2O3
Molecular Weight785.39 g/mol
Exact Mass784.36
IUPAC Name[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C47H52ClF3N2O3/c1-42-18-15-36(54)28-44(42)21-22-46(37(29-44)41(55)33-9-6-10-34(27-33)47(49,50)51)38(42)16-19-43(2)39(46)17-20-45(43,56)30-52-23-25-53(26-24-52)40(31-7-4-3-5-8-31)32-11-13-35(48)14-12-32/h3-14,21-22,27,29,36,38-40,54,56H,15-20,23-26,28,30H2,1-2H3
InChIKeyCIUBZSLBALPVNN-UHFFFAOYSA-N
XLogP9.54
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.39
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 118712844
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 3263172
[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3321716
1-[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3321928
[5-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3321931
[5-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3321932
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 3371103
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3460376
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 3525384
1-[5-[[Benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3657563
2-(2-Chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 4056999
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 4096128

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (CID 3525556) is [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CIUBZSLBALPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClF3N2O3/c1-42-18-15-36(54)28-44(42)21-22-46(37(29-44)41(55)33-9-6-10-34(27-33)47(49,50)51)38(42)16-19-43(2)39(46)17-20-45(43,56)30-52-23-25-53(26-24-52)40(31-7-4-3-5-8-31)32-11-13-35(48)14-12-32/h3-14,21-22,27,29,36,38-40,54,56H,15-20,23-26,28,30H2,1-2H3.
What are the key properties of [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 785.39 g/mol, XLogP of 9.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3525556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).