[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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone

C51H53Cl2F3N2O4 — CID 3636191

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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 3636191) has the molecular formula C51H53Cl2F3N2O4 and a molecular weight of 885.89 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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
• PubChem CID: 3636191
• Molecular Formula: C51H53Cl2F3N2O4
• Molecular Weight: 885.89 g/mol
• Exact Mass: 884.33
• 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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C51H53Cl2F3N2O4/c1-46-19-16-36(59)29-48(46)22-23-50(38(30-48)45(60)41-15-14-40(62-41)37-28-34(51(54,55)56)10-13-39(37)53)42(46)17-20-47(2)43(50)18-21-49(47,61)31-57-24-26-58(27-25-57)44(32-6-4-3-5-7-32)33-8-11-35(52)12-9-33/h3-15,22-23,28,30,36,42-44,59,61H,16-21,24-27,29,31H2,1-2H3
• InChIKey: NRHVVYMQPJDUGZ-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.89
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 3636191) 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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?

The InChIKey is NRHVVYMQPJDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53Cl2F3N2O4/c1-46-19-16-36(59)29-48(46)22-23-50(38(30-48)45(60)41-15-14-40(62-41)37-28-34(51(54,55)56)10-13-39(37)53)42(46)17-20-47(2)43(50)18-21-49(47,61)31-57-24-26-58(27-25-57)44(32-6-4-3-5-7-32)33-8-11-35(52)12-9-33/h3-15,22-23,28,30,36,42-44,59,61H,16-21,24-27,29,31H2,1-2H3.

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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 885.89 g/mol, XLogP of 11.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 3636191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).