(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

C26H26ClF2N5O2 — CID 127053997

IUPAC(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
SMILESCC1OC(=O)[C@]2(Cc3nnnn3C)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)C12
InChIInChI=1S/C26H26ClF2N5O2/c1-15-19(11-10-18-9-8-17(13-30-18)20-6-4-5-7-21(20)27)23-16(2)36-24(35)25(23,14-26(15,28)29)12-22-31-32-33-34(22)3/h4-11,13,15-16,19,23H,12,14H2,1-3H3/b11-10+/t15-,16?,19-,23?,25+/m0/s1
InChIKeyYFXJVIIMMHTDBN-KNPKYKEJSA-N
MW513.98 g/mol
LogP5.02
Rot. Bonds5

About (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

(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 (PubChem CID 127053997) has the molecular formula C26H26ClF2N5O2 and a molecular weight of 513.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127053997
Molecular FormulaC26H26ClF2N5O2
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Name(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
SMILESCC1OC(=O)[C@]2(Cc3nnnn3C)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)C12
InChIInChI=1S/C26H26ClF2N5O2/c1-15-19(11-10-18-9-8-17(13-30-18)20-6-4-5-7-21(20)27)23-16(2)36-24(35)25(23,14-26(15,28)29)12-22-31-32-33-34(22)3/h4-11,13,15-16,19,23H,12,14H2,1-3H3/b11-10+/t15-,16?,19-,23?,25+/m0/s1
InChIKeyYFXJVIIMMHTDBN-KNPKYKEJSA-N
XLogP5.02
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(=O)[C@]2(Cc3nnnn3C)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)C12.
What is the InChIKey of (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?
The InChIKey is YFXJVIIMMHTDBN-KNPKYKEJSA-N. The full InChI is InChI=1S/C26H26ClF2N5O2/c1-15-19(11-10-18-9-8-17(13-30-18)20-6-4-5-7-21(20)27)23-16(2)36-24(35)25(23,14-26(15,28)29)12-22-31-32-33-34(22)3/h4-11,13,15-16,19,23H,12,14H2,1-3H3/b11-10+/t15-,16?,19-,23?,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127053997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).