4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile

C24H21F6N7O2 — CID 134264369

About 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile

4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile (PubChem CID 134264369) has the molecular formula C24H21F6N7O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile
• PubChem CID: 134264369
• Molecular Formula: C24H21F6N7O2
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.17
• IUPAC Name: 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile
• SMILES: C[C@@H]1CN(c2c(C#N)cnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C24H21F6N7O2/c1-13-11-35(20-14(9-31)10-32-18-8-15(2-3-17(18)20)39-24(28,29)30)5-4-16(13)21(38)36-6-7-37-19(12-36)33-34-22(37)23(25,26)27/h2-3,8,10,13,16H,4-7,11-12H2,1H3/t13-,16+/m1/s1
• InChIKey: RBGPEBROOUVALZ-CJNGLKHVSA-N
• XLogP: 4.12
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile (CID 134264369) is 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile is C[C@@H]1CN(c2c(C#N)cnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile?

The InChIKey is RBGPEBROOUVALZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H21F6N7O2/c1-13-11-35(20-14(9-31)10-32-18-8-15(2-3-17(18)20)39-24(28,29)30)5-4-16(13)21(38)36-6-7-37-19(12-36)33-34-22(37)23(25,26)27/h2-3,8,10,13,16H,4-7,11-12H2,1H3/t13-,16+/m1/s1.

What are the key properties of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile?

4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile has a molecular weight of 553.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(trifluoromethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 134264369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).