3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one

C21H28F3NO3 — CID 24952151

IUPAC3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one
SMILESC=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)C1CC(NCC(F)(F)F)C1C=COC1=O
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,9,13-17,25H,1,4-6,8,10-11H2,2-3H3/t13-,14?,15?,16?,17?,20+/m1/s1
InChIKeyMPKBKKPIWSUZAS-AFXUECKCSA-N
MW399.45 g/mol
LogP4.17
Rot. Bonds5

About 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one

3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one (PubChem CID 24952151) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one.

Molecular Properties

Compound Name3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one
PubChem CID24952151
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one
SMILESC=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)C1CC(NCC(F)(F)F)C1C=COC1=O
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,9,13-17,25H,1,4-6,8,10-11H2,2-3H3/t13-,14?,15?,16?,17?,20+/m1/s1
InChIKeyMPKBKKPIWSUZAS-AFXUECKCSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one 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 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one?
The IUPAC name of 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one (CID 24952151) is 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one.
What is the SMILES notation for 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one?
The canonical SMILES for 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one is C=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)C1CC(NCC(F)(F)F)C1C=COC1=O.
What is the InChIKey of 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one?
The InChIKey is MPKBKKPIWSUZAS-AFXUECKCSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,9,13-17,25H,1,4-6,8,10-11H2,2-3H3/t13-,14?,15?,16?,17?,20+/m1/s1.
What are the key properties of 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one?
3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one has a molecular weight of 399.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one is sourced from PubChem (CID 24952151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).