(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C26H30F3NO2 — CID 70687423

IUPAC(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](CCc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H30F3NO2/c1-4-21-15(2)12-23-24(16(3)32-25(23)31)22(21)11-10-20-9-8-18(14-30-20)17-6-5-7-19(13-17)26(27,28)29/h5-9,13-16,21-24H,4,10-12H2,1-3H3/t15-,16+,21+,22-,23+,24-/m0/s1
InChIKeyUVOKOSOWWMCGFC-FYRYCRAESA-N
MW445.53 g/mol
LogP6.56
Rot. Bonds5

About (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 70687423) has the molecular formula C26H30F3NO2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID70687423
Molecular FormulaC26H30F3NO2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](CCc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H30F3NO2/c1-4-21-15(2)12-23-24(16(3)32-25(23)31)22(21)11-10-20-9-8-18(14-30-20)17-6-5-7-19(13-17)26(27,28)29/h5-9,13-16,21-24H,4,10-12H2,1-3H3/t15-,16+,21+,22-,23+,24-/m0/s1
InChIKeyUVOKOSOWWMCGFC-FYRYCRAESA-N
XLogP6.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 70687423) is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CC[C@H]1[C@H](CCc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is UVOKOSOWWMCGFC-FYRYCRAESA-N. The full InChI is InChI=1S/C26H30F3NO2/c1-4-21-15(2)12-23-24(16(3)32-25(23)31)22(21)11-10-20-9-8-18(14-30-20)17-6-5-7-19(13-17)26(27,28)29/h5-9,13-16,21-24H,4,10-12H2,1-3H3/t15-,16+,21+,22-,23+,24-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 445.53 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 70687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).