(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C24H23F2N5O2 — CID 71736210

IUPAC(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12
InChIInChI=1S/C24H23F2N5O2/c1-13-17(21-14(2)33-23(32)20(21)11-24(13,25)26)10-9-16-8-7-15(12-27-16)18-5-3-4-6-19(18)22-28-30-31-29-22/h3-10,12-14,17,20-21H,11H2,1-2H3,(H,28,29,30,31)/b10-9+/t13-,14+,17-,20+,21-/m0/s1
InChIKeyMJTBXCWLRBWTBD-YUCVJMTHSA-N
MW451.48 g/mol
LogP4.41
Rot. Bonds4

About (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 71736210) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID71736210
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12
InChIInChI=1S/C24H23F2N5O2/c1-13-17(21-14(2)33-23(32)20(21)11-24(13,25)26)10-9-16-8-7-15(12-27-16)18-5-3-4-6-19(18)22-28-30-31-29-22/h3-10,12-14,17,20-21H,11H2,1-2H3,(H,28,29,30,31)/b10-9+/t13-,14+,17-,20+,21-/m0/s1
InChIKeyMJTBXCWLRBWTBD-YUCVJMTHSA-N
XLogP4.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110450
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 60003490
(3R,4R,5S,7aR)-4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-7a-[(1-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 127053997
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(2-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 11503433
(1R,3aR,4aR,8aR,9S,9aS)-6,6-difluoro-1-methyl-9-[(E)-2-[5-(3-methylphenyl)-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418837
(1R,3aR,4aR,8aR,9S,9aS)-6,6-difluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418850
(1R,3aR,4aR,8aR,9S,9aS)-6,6-difluoro-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418854
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 70681077
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 70685279
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 71736210) is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is MJTBXCWLRBWTBD-YUCVJMTHSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-13-17(21-14(2)33-23(32)20(21)11-24(13,25)26)10-9-16-8-7-15(12-27-16)18-5-3-4-6-19(18)22-28-30-31-29-22/h3-10,12-14,17,20-21H,11H2,1-2H3,(H,28,29,30,31)/b10-9+/t13-,14+,17-,20+,21-/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 451.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 71736210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).