N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

C24H19F6N3O4 — CID 88883199

About N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 88883199) has the molecular formula C24H19F6N3O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
• PubChem CID: 88883199
• Molecular Formula: C24H19F6N3O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
• SMILES: O=C(Nc1ccc(N2C3C[C@H](O)C2C[C@H]3O)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
• InChI: InChI=1S/C24H19F6N3O4/c25-23(26,27)12-2-1-3-15-20(12)21(36)11(9-31-15)22(37)32-14-5-4-10(6-13(14)24(28,29)30)33-16-7-18(34)17(33)8-19(16)35/h1-6,9,16-19,34-35H,7-8H2,(H,31,36)(H,32,37)/t16?,17?,18-,19+
• InChIKey: YQGPSXPJIRYLTJ-YHFFBGSDSA-N
• XLogP: 3.89
• TPSA: 105.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The IUPAC name of N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 88883199) is N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1ccc(N2C3C[C@H](O)C2C[C@H]3O)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O.

What is the InChIKey of N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The InChIKey is YQGPSXPJIRYLTJ-YHFFBGSDSA-N. The full InChI is InChI=1S/C24H19F6N3O4/c25-23(26,27)12-2-1-3-15-20(12)21(36)11(9-31-15)22(37)32-14-5-4-10(6-13(14)24(28,29)30)33-16-7-18(34)17(33)8-19(16)35/h1-6,9,16-19,34-35H,7-8H2,(H,31,36)(H,32,37)/t16?,17?,18-,19+.

What are the key properties of N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 527.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 88883199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).