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

C46H51ClF3NO4 — CID 3321927

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

[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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 3321927) has the molecular formula C46H51ClF3NO4 and a molecular weight of 774.36 g/mol. Its IUPAC name is [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
• PubChem CID: 3321927
• Molecular Formula: C46H51ClF3NO4
• Molecular Weight: 774.36 g/mol
• Exact Mass: 773.35
• IUPAC Name: [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]-[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)CN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C46H51ClF3NO4/c1-41-17-12-32(52)26-43(41)20-21-45(34(27-43)40(53)37-11-10-36(55-37)33-25-31(46(48,49)50)8-9-35(33)47)38(41)13-18-42(2)39(45)14-19-44(42,54)28-51-22-15-30(16-23-51)24-29-6-4-3-5-7-29/h3-11,20-21,25,27,30,32,38-39,52,54H,12-19,22-24,26,28H2,1-2H3
• InChIKey: WOKVSPDCLBJLNG-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.36
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?

The IUPAC name of [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 3321927) is [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.

What is the SMILES notation for [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?

The canonical SMILES for [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]-[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)CN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?

The InChIKey is WOKVSPDCLBJLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClF3NO4/c1-41-17-12-32(52)26-43(41)20-21-45(34(27-43)40(53)37-11-10-36(55-37)33-25-31(46(48,49)50)8-9-35(33)47)38(41)13-18-42(2)39(45)14-19-44(42,54)28-51-22-15-30(16-23-51)24-29-6-4-3-5-7-29/h3-11,20-21,25,27,30,32,38-39,52,54H,12-19,22-24,26,28H2,1-2H3.

What are the key properties of [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?

[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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 774.36 g/mol, XLogP of 10.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 3321927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).