5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one

C22H20F4N2O3 — CID 87281623

About 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one

5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one (PubChem CID 87281623) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one.

Molecular Properties

• Compound Name: 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one
• PubChem CID: 87281623
• Molecular Formula: C22H20F4N2O3
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.14
• IUPAC Name: 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one
• SMILES: CC[C@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2ccc(=O)n3F)c2cccc(O)c21
• InChI: InChI=1S/C22H20F4N2O3/c1-2-12-11-21(31,22(23,24)25)20(14-5-3-8-17(29)19(12)14)27-15-6-4-7-16-13(15)9-10-18(30)28(16)26/h3-10,12,20,27,29,31H,2,11H2,1H3/t12-,20-,21+/m0/s1
• InChIKey: VFNIECJWCRFTID-IOSSYPJHSA-N
• XLogP: 4.78
• TPSA: 74.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one?

The IUPAC name of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one (CID 87281623) is 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one.

What is the SMILES notation for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one?

The canonical SMILES for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one is CC[C@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2ccc(=O)n3F)c2cccc(O)c21.

What is the InChIKey of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one?

The InChIKey is VFNIECJWCRFTID-IOSSYPJHSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-2-12-11-21(31,22(23,24)25)20(14-5-3-8-17(29)19(12)14)27-15-6-4-7-16-13(15)9-10-18(30)28(16)26/h3-10,12,20,27,29,31H,2,11H2,1H3/t12-,20-,21+/m0/s1.

What are the key properties of 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one?

5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one has a molecular weight of 436.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1-fluoroquinolin-2-one is sourced from PubChem (CID 87281623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).