(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide

C23H23F2NO3 — CID 170188252

IUPAC(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide
SMILESC[C@H]1OC(=O)[C@H]2CC(F)(F)[C@@H](C)[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C23H23F2NO3/c1-14-19(20-15(2)29-22(28)18(20)13-23(14,24)25)21(27)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18-20H,13H2,1-2H3/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAQHGZLSRKIJHHX-SBCNTATESA-N
MW399.44 g/mol
LogP4.82
Rot. Bonds3

About (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide

(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide (PubChem CID 170188252) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide
PubChem CID170188252
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide
SMILESC[C@H]1OC(=O)[C@H]2CC(F)(F)[C@@H](C)[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C23H23F2NO3/c1-14-19(20-15(2)29-22(28)18(20)13-23(14,24)25)21(27)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18-20H,13H2,1-2H3/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAQHGZLSRKIJHHX-SBCNTATESA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide?
The IUPAC name of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide (CID 170188252) is (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide.
What is the SMILES notation for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide?
The canonical SMILES for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide is C[C@H]1OC(=O)[C@H]2CC(F)(F)[C@@H](C)[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21.
What is the InChIKey of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide?
The InChIKey is AQHGZLSRKIJHHX-SBCNTATESA-N. The full InChI is InChI=1S/C23H23F2NO3/c1-14-19(20-15(2)29-22(28)18(20)13-23(14,24)25)21(27)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18-20H,13H2,1-2H3/t14-,15+,18-,19-,20+/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide?
(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide is sourced from PubChem (CID 170188252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).