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

C26H33F4N5O — CID 24984671

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

[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone (PubChem CID 24984671) has the molecular formula C26H33F4N5O and a molecular weight of 507.58 g/mol. Its IUPAC name is [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone.

Molecular Properties

• Compound Name: [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone
• PubChem CID: 24984671
• Molecular Formula: C26H33F4N5O
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.26
• IUPAC Name: [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone
• SMILES: CC(C)C1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CCC(N2CCC(n3cncn3)CC2)C1
• InChI: InChI=1S/C26H33F4N5O/c1-17(2)25(7-3-21(13-25)33-8-4-20(5-9-33)35-16-31-15-32-35)24(36)34-10-6-22-18(14-34)11-19(12-23(22)27)26(28,29)30/h11-12,15-17,20-21H,3-10,13-14H2,1-2H3
• InChIKey: WUVFALYKHALRSR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone (CID 24984671) is [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone.

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

The canonical SMILES for [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone is CC(C)C1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CCC(N2CCC(n3cncn3)CC2)C1.

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

The InChIKey is WUVFALYKHALRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F4N5O/c1-17(2)25(7-3-21(13-25)33-8-4-20(5-9-33)35-16-31-15-32-35)24(36)34-10-6-22-18(14-34)11-19(12-23(22)27)26(28,29)30/h11-12,15-17,20-21H,3-10,13-14H2,1-2H3.

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

[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone has a molecular weight of 507.58 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]methanone is sourced from PubChem (CID 24984671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).