N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H14Cl2F2N2O3 — CID 148711883

IUPACN-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1C2CC(O)C(O2)C1c1cc(F)ncc1F
InChIInChI=1S/C18H14Cl2F2N2O3/c19-9-2-1-7(3-10(9)20)24-18(26)16-13-5-12(25)17(27-13)15(16)8-4-14(22)23-6-11(8)21/h1-4,6,12-13,15-17,25H,5H2,(H,24,26)
InChIKeyRDVMKHXPPDPIKM-UHFFFAOYSA-N
MW415.22 g/mol
LogP3.54
Rot. Bonds3

About N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 148711883) has the molecular formula C18H14Cl2F2N2O3 and a molecular weight of 415.22 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID148711883
Molecular FormulaC18H14Cl2F2N2O3
Molecular Weight415.22 g/mol
Exact Mass414.03
IUPAC NameN-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1C2CC(O)C(O2)C1c1cc(F)ncc1F
InChIInChI=1S/C18H14Cl2F2N2O3/c19-9-2-1-7(3-10(9)20)24-18(26)16-13-5-12(25)17(27-13)15(16)8-4-14(22)23-6-11(8)21/h1-4,6,12-13,15-17,25H,5H2,(H,24,26)
InChIKeyRDVMKHXPPDPIKM-UHFFFAOYSA-N
XLogP3.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 148711883) is N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1C2CC(O)C(O2)C1c1cc(F)ncc1F.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RDVMKHXPPDPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O3/c19-9-2-1-7(3-10(9)20)24-18(26)16-13-5-12(25)17(27-13)15(16)8-4-14(22)23-6-11(8)21/h1-4,6,12-13,15-17,25H,5H2,(H,24,26).
What are the key properties of N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 415.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 148711883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).