(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C27H29F2N5O2 — CID 121335507

IUPAC(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Cc3nnn(C)n3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C27H29F2N5O2/c1-16-7-5-6-8-21(16)19-9-10-20(30-14-19)11-12-22-17(2)27(28,29)15-26(13-23-31-33-34(4)32-23)24(22)18(3)36-25(26)35/h5-12,14,17-18,22,24H,13,15H2,1-4H3/b12-11+/t17-,18+,22-,24-,26+/m0/s1
InChIKeyNHEFXDKXSAINSW-BYLMSERPSA-N
MW493.56 g/mol
LogP4.68
Rot. Bonds5

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

(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 121335507) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID121335507
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Cc3nnn(C)n3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C27H29F2N5O2/c1-16-7-5-6-8-21(16)19-9-10-20(30-14-19)11-12-22-17(2)27(28,29)15-26(13-23-31-33-34(4)32-23)24(22)18(3)36-25(26)35/h5-12,14,17-18,22,24H,13,15H2,1-4H3/b12-11+/t17-,18+,22-,24-,26+/m0/s1
InChIKeyNHEFXDKXSAINSW-BYLMSERPSA-N
XLogP4.68
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-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-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 121335507) is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-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-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is Cc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Cc3nnn(C)n3)CC(F)(F)[C@H]2C)nc1.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is NHEFXDKXSAINSW-BYLMSERPSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-16-7-5-6-8-21(16)19-9-10-20(30-14-19)11-12-22-17(2)27(28,29)15-26(13-23-31-33-34(4)32-23)24(22)18(3)36-25(26)35/h5-12,14,17-18,22,24H,13,15H2,1-4H3/b12-11+/t17-,18+,22-,24-,26+/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 493.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylphenyl)-2-pyridinyl]ethenyl]-7a-[(2-methyltetrazol-5-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 121335507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).