N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C27H31F4N3O2 — CID 59069265

About N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 59069265) has the molecular formula C27H31F4N3O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 59069265
• Molecular Formula: C27H31F4N3O2
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc2c(cc1C)CN(C(=O)C1CCCN(CCNC(=O)c3ccc(F)c(C(F)(F)F)c3)C1)CC2
• InChI: InChI=1S/C27H31F4N3O2/c1-17-12-19-7-10-34(16-22(19)13-18(17)2)26(36)21-4-3-9-33(15-21)11-8-32-25(35)20-5-6-24(28)23(14-20)27(29,30)31/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3,(H,32,35)
• InChIKey: LUQKYJGWVVSCJV-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 59069265) is N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is Cc1cc2c(cc1C)CN(C(=O)C1CCCN(CCNC(=O)c3ccc(F)c(C(F)(F)F)c3)C1)CC2.

What is the InChIKey of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is LUQKYJGWVVSCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O2/c1-17-12-19-7-10-34(16-22(19)13-18(17)2)26(36)21-4-3-9-33(15-21)11-8-32-25(35)20-5-6-24(28)23(14-20)27(29,30)31/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3,(H,32,35).

What are the key properties of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 505.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59069265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).