5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C19H15F5N2O5 — CID 166487398

About 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487398) has the molecular formula C19H15F5N2O5 and a molecular weight of 446.33 g/mol. Its IUPAC name is 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166487398
• Molecular Formula: C19H15F5N2O5
• Molecular Weight: 446.33 g/mol
• Exact Mass: 446.09
• IUPAC Name: 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: NC(=O)c1cc(-c2ccc(OC[C@H]3CO[C@H]4[C@@H](O3)C4(F)F)cc2)c(C(F)(F)F)[nH]c1=O
• InChI: InChI=1S/C19H15F5N2O5/c20-18(21)14-15(18)31-10(7-30-14)6-29-9-3-1-8(2-4-9)11-5-12(16(25)27)17(28)26-13(11)19(22,23)24/h1-5,10,14-15H,6-7H2,(H2,25,27)(H,26,28)/t10-,14-,15+/m0/s1
• InChIKey: BZBKCGPZFNZBHA-NZVBXONLSA-N
• XLogP: 2.34
• TPSA: 103.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.33
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487398) is 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is NC(=O)c1cc(-c2ccc(OC[C@H]3CO[C@H]4[C@@H](O3)C4(F)F)cc2)c(C(F)(F)F)[nH]c1=O.

What is the InChIKey of 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is BZBKCGPZFNZBHA-NZVBXONLSA-N. The full InChI is InChI=1S/C19H15F5N2O5/c20-18(21)14-15(18)31-10(7-30-14)6-29-9-3-1-8(2-4-9)11-5-12(16(25)27)17(28)26-13(11)19(22,23)24/h1-5,10,14-15H,6-7H2,(H2,25,27)(H,26,28)/t10-,14-,15+/m0/s1.

What are the key properties of 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).