(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H14Cl2F2N2O3 — CID 153408671

IUPAC(1R,2S,3S,4R,5S)-N-(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)[C@H]1[C@@H](c2cc(F)ncc2F)[C@H]2O[C@@H]1C[C@@H]2O
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)/t12-,13+,15+,16+,17-/m0/s1
InChIKeyRDVMKHXPPDPIKM-CNLQAYEWSA-N
MW415.22 g/mol
LogP3.54
Rot. Bonds3

About (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 153408671) has the molecular formula C18H14Cl2F2N2O3 and a molecular weight of 415.22 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID153408671
Molecular FormulaC18H14Cl2F2N2O3
Molecular Weight415.22 g/mol
Exact Mass414.03
IUPAC Name(1R,2S,3S,4R,5S)-N-(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)[C@H]1[C@@H](c2cc(F)ncc2F)[C@H]2O[C@@H]1C[C@@H]2O
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)/t12-,13+,15+,16+,17-/m0/s1
InChIKeyRDVMKHXPPDPIKM-CNLQAYEWSA-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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Related Compounds

(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,3-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408681
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677
(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151254314
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408686
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 153408671) is (1R,2S,3S,4R,5S)-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 (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R,5S)-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)[C@H]1[C@@H](c2cc(F)ncc2F)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RDVMKHXPPDPIKM-CNLQAYEWSA-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)/t12-,13+,15+,16+,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3S,4R,5S)-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 (1R,2S,3S,4R,5S)-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 153408671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).