2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H30F6N4O5 — CID 87989137

About 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989137) has the molecular formula C32H30F6N4O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87989137
• Molecular Formula: C32H30F6N4O5
• Molecular Weight: 664.60 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3C(C(=O)NCc3ccco3)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H30F6N4O5/c1-19(43)40-10-12-41(13-11-40)26(44)8-9-42-28(20-15-21(31(33,34)35)17-22(16-20)32(36,37)38)27(24-6-2-3-7-25(24)30(42)46)29(45)39-18-23-5-4-14-47-23/h2-7,14-17,27-28H,8-13,18H2,1H3,(H,39,45)
• InChIKey: GIOCZIIVJKWJBS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87989137) is 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3C(C(=O)NCc3ccco3)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is GIOCZIIVJKWJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O5/c1-19(43)40-10-12-41(13-11-40)26(44)8-9-42-28(20-15-21(31(33,34)35)17-22(16-20)32(36,37)38)27(24-6-2-3-7-25(24)30(42)46)29(45)39-18-23-5-4-14-47-23/h2-7,14-17,27-28H,8-13,18H2,1H3,(H,39,45).

What are the key properties of 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 664.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).