[2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol

C27H34F3N3O4S — CID 123168368

About [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol

[2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol (PubChem CID 123168368) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 g/mol. Its IUPAC name is [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol.

Molecular Properties

• Compound Name: [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol
• PubChem CID: 123168368
• Molecular Formula: C27H34F3N3O4S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.22
• IUPAC Name: [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol
• SMILES: COC(C)(C)c1cnc(N2CCC3Cc4cc(S(C)(=O)=O)c(CO)cc4C=C3C2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C27H34F3N3O4S/c1-15(2)23-20-11-17-10-19(14-34)22(38(6,35)36)12-18(17)9-16(20)7-8-33(23)25-31-13-21(26(3,4)37-5)24(32-25)27(28,29)30/h10-13,15-16,23,34H,7-9,14H2,1-6H3
• InChIKey: LLULMWAOJCMPFT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol?

The IUPAC name of [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol (CID 123168368) is [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol.

What is the SMILES notation for [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol?

The canonical SMILES for [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol is COC(C)(C)c1cnc(N2CCC3Cc4cc(S(C)(=O)=O)c(CO)cc4C=C3C2C(C)C)nc1C(F)(F)F.

What is the InChIKey of [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol?

The InChIKey is LLULMWAOJCMPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c1-15(2)23-20-11-17-10-19(14-34)22(38(6,35)36)12-18(17)9-16(20)7-8-33(23)25-31-13-21(26(3,4)37-5)24(32-25)27(28,29)30/h10-13,15-16,23,34H,7-9,14H2,1-6H3.

What are the key properties of [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol?

[2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol has a molecular weight of 553.65 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(2-methoxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[g]isoquinolin-8-yl]methanol is sourced from PubChem (CID 123168368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).