[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

C42H50F3NO3 — CID 3321716

IUPAC[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C42H50F3NO3/c1-37-16-11-32(47)25-39(37)19-20-41(33(26-39)36(48)30-9-6-10-31(24-30)42(43,44)45)34(37)12-17-38(2)35(41)13-18-40(38,49)27-46-21-14-29(15-22-46)23-28-7-4-3-5-8-28/h3-10,19-20,24,26,29,32,34-35,47,49H,11-18,21-23,25,27H2,1-2H3
InChIKeyZXMGHIDMHGWOOF-UHFFFAOYSA-N
MW673.86 g/mol
LogP8.43
Rot. Bonds6

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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3321716) has the molecular formula C42H50F3NO3 and a molecular weight of 673.86 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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID3321716
Molecular FormulaC42H50F3NO3
Molecular Weight673.86 g/mol
Exact Mass673.37
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]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C42H50F3NO3/c1-37-16-11-32(47)25-39(37)19-20-41(33(26-39)36(48)30-9-6-10-31(24-30)42(43,44)45)34(37)12-17-38(2)35(41)13-18-40(38,49)27-46-21-14-29(15-22-46)23-28-7-4-3-5-8-28/h3-10,19-20,24,26,29,32,34-35,47,49H,11-18,21-23,25,27H2,1-2H3
InChIKeyZXMGHIDMHGWOOF-UHFFFAOYSA-N
XLogP8.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]methanone (CID 3321716) 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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=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]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZXMGHIDMHGWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3NO3/c1-37-16-11-32(47)25-39(37)19-20-41(33(26-39)36(48)30-9-6-10-31(24-30)42(43,44)45)34(37)12-17-38(2)35(41)13-18-40(38,49)27-46-21-14-29(15-22-46)23-28-7-4-3-5-8-28/h3-10,19-20,24,26,29,32,34-35,47,49H,11-18,21-23,25,27H2,1-2H3.
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]-[3-(trifluoromethyl)phenyl]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]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 673.86 g/mol, XLogP of 8.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3321716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).