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

C21H20F3NO2 — CID 166625964

IUPAC(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-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](c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C21H20F3NO2/c1-11-18(19-12(2)27-20(26)16(19)9-21(11,23)24)17-7-6-14(10-25-17)13-4-3-5-15(22)8-13/h3-8,10-12,16,18-19H,9H2,1-2H3/t11-,12+,16+,18+,19+/m0/s1
InChIKeyDNKBZUWGRJYQDV-PCKNYGHKSA-N
MW375.39 g/mol
LogP4.82
Rot. Bonds2

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

(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 166625964) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID166625964
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-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](c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C21H20F3NO2/c1-11-18(19-12(2)27-20(26)16(19)9-21(11,23)24)17-7-6-14(10-25-17)13-4-3-5-15(22)8-13/h3-8,10-12,16,18-19H,9H2,1-2H3/t11-,12+,16+,18+,19+/m0/s1
InChIKeyDNKBZUWGRJYQDV-PCKNYGHKSA-N
XLogP4.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 166625964) is (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-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-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-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](c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is DNKBZUWGRJYQDV-PCKNYGHKSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-11-18(19-12(2)27-20(26)16(19)9-21(11,23)24)17-7-6-14(10-25-17)13-4-3-5-15(22)8-13/h3-8,10-12,16,18-19H,9H2,1-2H3/t11-,12+,16+,18+,19+/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 375.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 166625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).