(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C23H22F3NO2 — CID 127053939

IUPAC(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14?,19-,20?,21?/m0/s1
InChIKeyMCFWIZMCCHEXBK-PWKZTURNSA-N
MW401.43 g/mol
LogP5.37
Rot. Bonds3

About (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 127053939) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID127053939
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14?,19-,20?,21?/m0/s1
InChIKeyMCFWIZMCCHEXBK-PWKZTURNSA-N
XLogP5.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

Vorapaxar
CID 10077130
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Vorapaxar metabolite M19
CID 24878828
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CID 16678473
(3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-1(3H)-one
CID 9890926
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9908345
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Chloro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9931987
(3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)vinyl)-3-methyl-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 10246587
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
(3R,3aS,4S,4aR,6R,8aS,9aR)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 16100353
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 23630913

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 127053939) is (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is CC1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12.
What is the InChIKey of (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is MCFWIZMCCHEXBK-PWKZTURNSA-N. The full InChI is InChI=1S/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14?,19-,20?,21?/m0/s1.
What are the key properties of (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
(3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 401.43 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 127053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).