2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C38H41F3N2O3S — CID 4171919

IUPAC2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C38H41F3N2O3S/c1-23-7-6-15-36(4)33(14-16-37(36,46)22-47-35-32(21-42)24(2)17-25(3)43-35)30-13-11-26(18-29(44)12-10-23)19-31(30)34(45)27-8-5-9-28(20-27)38(39,40)41/h5,7-9,11,13,17,19-20,29,33,44,46H,6,10,12,14-16,18,22H2,1-4H3
InChIKeyFEYQXLHKJNYPIY-UHFFFAOYSA-N
MW662.82 g/mol
LogP8.65
Rot. Bonds5

About 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 4171919) has the molecular formula C38H41F3N2O3S and a molecular weight of 662.82 g/mol. Its IUPAC name is 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID4171919
Molecular FormulaC38H41F3N2O3S
Molecular Weight662.82 g/mol
Exact Mass662.28
IUPAC Name2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C38H41F3N2O3S/c1-23-7-6-15-36(4)33(14-16-37(36,46)22-47-35-32(21-42)24(2)17-25(3)43-35)30-13-11-26(18-29(44)12-10-23)19-31(30)34(45)27-8-5-9-28(20-27)38(39,40)41/h5,7-9,11,13,17,19-20,29,33,44,46H,6,10,12,14-16,18,22H2,1-4H3
InChIKeyFEYQXLHKJNYPIY-UHFFFAOYSA-N
XLogP8.65
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 4171919) is 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is CC1=CCCC2(C)C(CCC2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FEYQXLHKJNYPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N2O3S/c1-23-7-6-15-36(4)33(14-16-37(36,46)22-47-35-32(21-42)24(2)17-25(3)43-35)30-13-11-26(18-29(44)12-10-23)19-31(30)34(45)27-8-5-9-28(20-27)38(39,40)41/h5,7-9,11,13,17,19-20,29,33,44,46H,6,10,12,14-16,18,22H2,1-4H3.
What are the key properties of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 662.82 g/mol, XLogP of 8.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 4171919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).