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

C31H29F6N3O5 — CID 10461763

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

3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10461763) has the molecular formula C31H29F6N3O5 and a molecular weight of 637.58 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 10461763
• Molecular Formula: C31H29F6N3O5
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.20
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NCc1ccco1)C1c2ccccc2C(=O)N(CCC(=O)N2CCC(O)CC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H29F6N3O5/c32-30(33,34)19-14-18(15-20(16-19)31(35,36)37)27-26(28(43)38-17-22-4-3-13-45-22)23-5-1-2-6-24(23)29(44)40(27)12-9-25(42)39-10-7-21(41)8-11-39/h1-6,13-16,21,26-27,41H,7-12,17H2,(H,38,43)
• InChIKey: YEISCICDBYIKJR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 10461763) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCc1ccco1)C1c2ccccc2C(=O)N(CCC(=O)N2CCC(O)CC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is YEISCICDBYIKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O5/c32-30(33,34)19-14-18(15-20(16-19)31(35,36)37)27-26(28(43)38-17-22-4-3-13-45-22)23-5-1-2-6-24(23)29(44)40(27)12-9-25(42)39-10-7-21(41)8-11-39/h1-6,13-16,21,26-27,41H,7-12,17H2,(H,38,43).

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

3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 637.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10461763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).