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

C32H30F6N4O5 — CID 87989141

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

2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989141) has the molecular formula C32H30F6N4O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87989141
• Molecular Formula: C32H30F6N4O5
• Molecular Weight: 664.60 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C(C(=O)NCc3ccco3)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H30F6N4O5/c1-18(29(45)41-11-9-40(10-12-41)19(2)43)42-27(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)26(24-7-3-4-8-25(24)30(42)46)28(44)39-17-23-6-5-13-47-23/h3-8,13-16,18,26-27H,9-12,17H2,1-2H3,(H,39,44)
• InChIKey: CLFJZTXEVDEZSU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87989141) is 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(=O)N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C(C(=O)NCc3ccco3)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is CLFJZTXEVDEZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O5/c1-18(29(45)41-11-9-40(10-12-41)19(2)43)42-27(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)26(24-7-3-4-8-25(24)30(42)46)28(44)39-17-23-6-5-13-47-23/h3-8,13-16,18,26-27H,9-12,17H2,1-2H3,(H,39,44).

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

2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-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 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).