2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride

C112H125ClF16N10O16 — CID 161227219

About 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride

2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride (PubChem CID 161227219) has the molecular formula C112H125ClF16N10O16 and a molecular weight of 2206.71 g/mol. Its IUPAC name is 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride.

Molecular Properties

• Compound Name: 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride
• PubChem CID: 161227219
• Molecular Formula: C112H125ClF16N10O16
• Molecular Weight: 2206.71 g/mol
• Exact Mass: 2204.87
• IUPAC Name: 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride
• SMILES: COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5C(O)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3Cc4cc(C(F)(F)F)ccc4C(F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.Cl.O=C1CN(Cc2ccccc2)Cc2cc(C(F)(F)F)ccc21.OC1CNCc2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C32H37F4N3O5.C31H34F5N3O4.C22H29FN2O5.C17H14F3NO.C10H10F3NO.ClH/c1-19-15-37(11-12-39(19)23-6-8-27(33)26(14-23)29(41)43-2)24-9-10-31(44-18-24,21-3-4-21)30(42)38-16-20-13-22(32(34,35)36)5-7-25(20)28(40)17-38;1-18-14-37(10-11-39(18)22-5-7-26(32)25(13-22)28(40)41)23-8-9-30(43-17-23,20-2-3-20)29(42)38-15-19-12-21(31(34,35)36)4-6-24(19)27(33)16-38;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;18-17(19,20)14-6-7-15-13(8-14)10-21(11-16(15)22)9-12-4-2-1-3-5-12;11-10(12,13)7-1-2-8-6(3-7)4-14-5-9(8)15;/h5-8,13-14,19,21,24,28,40H,3-4,9-12,15-18H2,1-2H3;4-7,12-13,18,20,23,27H,2-3,8-11,14-17H2,1H3,(H,40,41);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-8H,9-11H2;1-3,9,14-15H,4-5H2;1H/t19-,24+,28?,31-;18-,23+,27?,30-;14-,17+,22-;;;/m000.../s1
• InChIKey: METGRJFWLNWDCM-LXBCNGGMSA-N
• XLogP: 18.68
• TPSA: 287.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.71
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride?

The IUPAC name of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride (CID 161227219) is 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride.

What is the SMILES notation for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride?

The canonical SMILES for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride is COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5C(O)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3Cc4cc(C(F)(F)F)ccc4C(F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.Cl.O=C1CN(Cc2ccccc2)Cc2cc(C(F)(F)F)ccc21.OC1CNCc2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride?

The InChIKey is METGRJFWLNWDCM-LXBCNGGMSA-N. The full InChI is InChI=1S/C32H37F4N3O5.C31H34F5N3O4.C22H29FN2O5.C17H14F3NO.C10H10F3NO.ClH/c1-19-15-37(11-12-39(19)23-6-8-27(33)26(14-23)29(41)43-2)24-9-10-31(44-18-24,21-3-4-21)30(42)38-16-20-13-22(32(34,35)36)5-7-25(20)28(40)17-38;1-18-14-37(10-11-39(18)22-5-7-26(32)25(13-22)28(40)41)23-8-9-30(43-17-23,20-2-3-20)29(42)38-15-19-12-21(31(34,35)36)4-6-24(19)27(33)16-38;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;18-17(19,20)14-6-7-15-13(8-14)10-21(11-16(15)22)9-12-4-2-1-3-5-12;11-10(12,13)7-1-2-8-6(3-7)4-14-5-9(8)15;/h5-8,13-14,19,21,24,28,40H,3-4,9-12,15-18H2,1-2H3;4-7,12-13,18,20,23,27H,2-3,8-11,14-17H2,1H3,(H,40,41);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-8H,9-11H2;1-3,9,14-15H,4-5H2;1H/t19-,24+,28?,31-;18-,23+,27?,30-;14-,17+,22-;;;/m000.../s1.

What are the key properties of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride?

2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride has a molecular weight of 2206.71 g/mol, XLogP of 18.68, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride is sourced from PubChem (CID 161227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).