3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide

C31H33F6N3O3 — CID 87989350

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989350) has the molecular formula C31H33F6N3O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87989350
• Molecular Formula: C31H33F6N3O3
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.24
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NC1CCCC1)C1c2ccccc2C(=O)N(CCC(=O)N2CCCCC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F6N3O3/c32-30(33,34)20-16-19(17-21(18-20)31(35,36)37)27-26(28(42)38-22-8-2-3-9-22)23-10-4-5-11-24(23)29(43)40(27)15-12-25(41)39-13-6-1-7-14-39/h4-5,10-11,16-18,22,26-27H,1-3,6-9,12-15H2,(H,38,42)
• InChIKey: XAUQBEVRJDUVSE-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 87989350) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NC1CCCC1)C1c2ccccc2C(=O)N(CCC(=O)N2CCCCC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is XAUQBEVRJDUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N3O3/c32-30(33,34)20-16-19(17-21(18-20)31(35,36)37)27-26(28(42)38-22-8-2-3-9-22)23-10-4-5-11-24(23)29(43)40(27)15-12-25(41)39-13-6-1-7-14-39/h4-5,10-11,16-18,22,26-27H,1-3,6-9,12-15H2,(H,38,42).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?

3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 609.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).