(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

C38H30Cl4F6N4O6 — CID 157052932

About (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

(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 (PubChem CID 157052932) has the molecular formula C38H30Cl4F6N4O6 and a molecular weight of 894.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157052932
• Molecular Formula: C38H30Cl4F6N4O6
• Molecular Weight: 894.48 g/mol
• Exact Mass: 892.08
• IUPAC Name: (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
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2ccnc(C(F)(F)F)c2)[C@@H]2O[C@H]1C[C@H]2O.O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccnc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
• InChI: InChI=1S/2C19H15Cl2F3N2O3/c2*20-10-2-1-9(6-11(10)21)26-18(28)16-13-7-12(27)17(29-13)15(16)8-3-4-25-14(5-8)19(22,23)24/h2*1-6,12-13,15-17,27H,7H2,(H,26,28)/t2*12-,13+,15+,16+,17-/m10/s1
• InChIKey: AAKNKWJSNBSSTK-VZACSCJRSA-N
• XLogP: 8.56
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.48
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2ccnc(C(F)(F)F)c2)[C@@H]2O[C@H]1C[C@H]2O.O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccnc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O.

What is the InChIKey of (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?

The InChIKey is AAKNKWJSNBSSTK-VZACSCJRSA-N. The full InChI is InChI=1S/2C19H15Cl2F3N2O3/c2*20-10-2-1-9(6-11(10)21)26-18(28)16-13-7-12(27)17(29-13)15(16)8-3-4-25-14(5-8)19(22,23)24/h2*1-6,12-13,15-17,27H,7H2,(H,26,28)/t2*12-,13+,15+,16+,17-/m10/s1.

What are the key properties of (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?

(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 has a molecular weight of 894.48 g/mol, XLogP of 8.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157052932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).