[(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C23H21F7N6O — CID 134276113

About [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276113) has the molecular formula C23H21F7N6O and a molecular weight of 530.45 g/mol. Its IUPAC name is [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 134276113
• Molecular Formula: C23H21F7N6O
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.17
• IUPAC Name: [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: C[C@@H]1CN(c2c(F)cnc3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C23H21F7N6O/c1-12-10-34(19-15-3-2-13(22(25,26)27)8-17(15)31-9-16(19)24)5-4-14(12)20(37)35-6-7-36-18(11-35)32-33-21(36)23(28,29)30/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1
• InChIKey: LSNSOEXJTQOGIL-OCCSQVGLSA-N
• XLogP: 4.51
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276113) is [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(F)cnc3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is LSNSOEXJTQOGIL-OCCSQVGLSA-N. The full InChI is InChI=1S/C23H21F7N6O/c1-12-10-34(19-15-3-2-13(22(25,26)27)8-17(15)31-9-16(19)24)5-4-14(12)20(37)35-6-7-36-18(11-35)32-33-21(36)23(28,29)30/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1.

What are the key properties of [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

[(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 530.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).