6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C18H16F3N5O2S — CID 130230590

About 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 130230590) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 130230590
• Molecular Formula: C18H16F3N5O2S
• Molecular Weight: 423.42 g/mol
• Exact Mass: 423.10
• IUPAC Name: 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• SMILES: CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CCNC3)c1-c1nn[nH]n1
• InChI: InChI=1S/C18H16F3N5O2S/c1-29(27,28)16-14(18(19,20)21)5-4-13(15(16)17-23-25-26-24-17)11-2-3-12-9-22-7-6-10(12)8-11/h2-5,8,22H,6-7,9H2,1H3,(H,23,24,25,26)
• InChIKey: YBAWVDGTBINIOE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.42
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 130230590) is 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CCNC3)c1-c1nn[nH]n1.

What is the InChIKey of 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is YBAWVDGTBINIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-29(27,28)16-14(18(19,20)21)5-4-13(15(16)17-23-25-26-24-17)11-2-3-12-9-22-7-6-10(12)8-11/h2-5,8,22H,6-7,9H2,1H3,(H,23,24,25,26).

What are the key properties of 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 423.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 130230590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).