[(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C70H69Cl2F15N18O6S — CID 157337492

About [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 157337492) has the molecular formula C70H69Cl2F15N18O6S and a molecular weight of 1646.38 g/mol. Its IUPAC name is [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 157337492
• Molecular Formula: C70H69Cl2F15N18O6S
• Molecular Weight: 1646.38 g/mol
• Exact Mass: 1644.45
• IUPAC Name: [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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(Cl)cnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2c(Cl)cnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
• InChI: InChI=1S/C24H24F6N6O.C23H21ClF6N6O2.C23H24ClF3N6O3S/c1-13-10-31-18-9-15(23(25,26)27)3-4-17(18)20(13)34-6-5-16(14(2)11-34)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30;1-12-10-34(19-15-3-2-13(38-23(28,29)30)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)22(25,26)27;1-13-11-31(20-16-4-3-14(37(2,35)36)9-18(16)28-10-17(20)24)6-5-15(13)21(34)32-7-8-33-19(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,14,16H,5-8,11-12H2,1-2H3;2-3,8-9,12,14H,4-7,10-11H2,1H3;3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t14-,16+;12-,14+;13-,15+/m111/s1
• InChIKey: BFZULHPTYKAXTO-GZCFADDPSA-N
• XLogP: 12.99
• TPSA: 244.82 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.38
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 157337492) is [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-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(Cl)cnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2c(Cl)cnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1.

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

The InChIKey is BFZULHPTYKAXTO-GZCFADDPSA-N. The full InChI is InChI=1S/C24H24F6N6O.C23H21ClF6N6O2.C23H24ClF3N6O3S/c1-13-10-31-18-9-15(23(25,26)27)3-4-17(18)20(13)34-6-5-16(14(2)11-34)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30;1-12-10-34(19-15-3-2-13(38-23(28,29)30)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)22(25,26)27;1-13-11-31(20-16-4-3-14(37(2,35)36)9-18(16)28-10-17(20)24)6-5-15(13)21(34)32-7-8-33-19(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,14,16H,5-8,11-12H2,1-2H3;2-3,8-9,12,14H,4-7,10-11H2,1H3;3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t14-,16+;12-,14+;13-,15+/m111/s1.

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

[(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 1646.38 g/mol, XLogP of 12.99, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-1-(3-chloro-7-methylsulfonylquinolin-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-chloro-7-(trifluoromethoxy)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)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 157337492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).