[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone

C26H34F4N6O — CID 59703253

About [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone

[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 59703253) has the molecular formula C26H34F4N6O and a molecular weight of 522.59 g/mol. Its IUPAC name is [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

• Compound Name: [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
• PubChem CID: 59703253
• Molecular Formula: C26H34F4N6O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.27
• IUPAC Name: [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
• SMILES: CC(C)C1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CCC(N2CCC(c3nnnn3C)CC2)C1
• InChI: InChI=1S/C26H34F4N6O/c1-16(2)25(8-4-20(14-25)35-9-5-17(6-10-35)23-31-32-33-34(23)3)24(37)36-11-7-21-18(15-36)12-19(13-22(21)27)26(28,29)30/h12-13,16-17,20H,4-11,14-15H2,1-3H3
• InChIKey: LAHRUJJBEUNILS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?

The IUPAC name of [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone (CID 59703253) is [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone.

What is the SMILES notation for [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?

The canonical SMILES for [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone is CC(C)C1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CCC(N2CCC(c3nnnn3C)CC2)C1.

What is the InChIKey of [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?

The InChIKey is LAHRUJJBEUNILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4N6O/c1-16(2)25(8-4-20(14-25)35-9-5-17(6-10-35)23-31-32-33-34(23)3)24(37)36-11-7-21-18(15-36)12-19(13-22(21)27)26(28,29)30/h12-13,16-17,20H,4-11,14-15H2,1-3H3.

What are the key properties of [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?

[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 522.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 59703253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).