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

C25H26F3NO2 — CID 90816549

IUPAC(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H26F3NO2/c1-14-11-22-23(16(3)31-24(22)30)21(15(14)2)10-9-20-8-7-18(13-29-20)17-5-4-6-19(12-17)25(26,27)28/h4-10,12-16,21-23H,11H2,1-3H3/t14-,15+,16+,21-,22+,23-/m0/s1
InChIKeyKWKUQIMAYOLOSG-MLPPYJGZSA-N
MW429.48 g/mol
LogP6.25
Rot. Bonds3

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

(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 90816549) has the molecular formula C25H26F3NO2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID90816549
Molecular FormulaC25H26F3NO2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(C(F)(F)F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H26F3NO2/c1-14-11-22-23(16(3)31-24(22)30)21(15(14)2)10-9-20-8-7-18(13-29-20)17-5-4-6-19(12-17)25(26,27)28/h4-10,12-16,21-23H,11H2,1-3H3/t14-,15+,16+,21-,22+,23-/m0/s1
InChIKeyKWKUQIMAYOLOSG-MLPPYJGZSA-N
XLogP6.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-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)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 90816549) is (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C[C@H]1[C@H](C=Cc2ccc(-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)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is KWKUQIMAYOLOSG-MLPPYJGZSA-N. The full InChI is InChI=1S/C25H26F3NO2/c1-14-11-22-23(16(3)31-24(22)30)21(15(14)2)10-9-20-8-7-18(13-29-20)17-5-4-6-19(12-17)25(26,27)28/h4-10,12-16,21-23H,11H2,1-3H3/t14-,15+,16+,21-,22+,23-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 429.48 g/mol, XLogP of 6.25, 3 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)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90816549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).