1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C75H82ClF9N18O7S — CID 160637088

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

1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 160637088) has the molecular formula C75H82ClF9N18O7S and a molecular weight of 1586.10 g/mol. Its IUPAC name is 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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: 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 160637088
• Molecular Formula: C75H82ClF9N18O7S
• Molecular Weight: 1586.10 g/mol
• Exact Mass: 1584.59
• IUPAC Name: 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: CCCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C3CC3)cnc2c1.C[C@@H]1CN(c2ccnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C26H28ClF3N6O2.C26H29F3N6O2.C23H25F3N6O3S/c1-3-4-21(37)16-5-6-18-20(11-16)31-12-19(27)23(18)34-8-7-17(15(2)13-34)24(38)35-9-10-36-22(14-35)32-33-25(36)26(28,29)30;1-15-13-33(23-19-6-5-17(37-2)11-21(19)30-12-20(23)16-3-4-16)8-7-18(15)24(36)34-9-10-35-22(14-34)31-32-25(35)26(27,28)29;1-14-12-30(19-5-7-27-18-11-15(36(2,34)35)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26/h5-6,11-12,15,17H,3-4,7-10,13-14H2,1-2H3;5-6,11-12,15-16,18H,3-4,7-10,13-14H2,1-2H3;3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3/t15-,17+;15-,18+;14-,16+/m111/s1
• InChIKey: RIRDJLLLSYQGAP-VHLVUJPMSA-N
• XLogP: 11.98
• TPSA: 261.89 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.10
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 160637088) is 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CCCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C3CC3)cnc2c1.C[C@@H]1CN(c2ccnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 RIRDJLLLSYQGAP-VHLVUJPMSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2.C26H29F3N6O2.C23H25F3N6O3S/c1-3-4-21(37)16-5-6-18-20(11-16)31-12-19(27)23(18)34-8-7-17(15(2)13-34)24(38)35-9-10-36-22(14-35)32-33-25(36)26(28,29)30;1-15-13-33(23-19-6-5-17(37-2)11-21(19)30-12-20(23)16-3-4-16)8-7-18(15)24(36)34-9-10-35-22(14-34)31-32-25(35)26(27,28)29;1-14-12-30(19-5-7-27-18-11-15(36(2,34)35)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26/h5-6,11-12,15,17H,3-4,7-10,13-14H2,1-2H3;5-6,11-12,15-16,18H,3-4,7-10,13-14H2,1-2H3;3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3/t15-,17+;15-,18+;14-,16+/m111/s1.

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

1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 1586.10 g/mol, XLogP of 11.98, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-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]quinolin-7-yl]butan-1-one;[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-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-(7-methylsulfonylquinolin-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 160637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).