2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H21F3N4O3 — CID 55969671

About 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55969671) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55969671
• Molecular Formula: C23H21F3N4O3
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCCNc1ncccc1C(F)(F)F)C1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C23H21F3N4O3/c24-23(25,26)17-7-3-9-27-20(17)28-10-11-29-21(31)18-13-15-5-1-2-6-16(15)14-30(18)22(32)19-8-4-12-33-19/h1-9,12,18H,10-11,13-14H2,(H,27,28)(H,29,31)
• InChIKey: CMJJPRXIWXYKEJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55969671) is 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCNc1ncccc1C(F)(F)F)C1Cc2ccccc2CN1C(=O)c1ccco1.

What is the InChIKey of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CMJJPRXIWXYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)17-7-3-9-27-20(17)28-10-11-29-21(31)18-13-15-5-1-2-6-16(15)14-30(18)22(32)19-8-4-12-33-19/h1-9,12,18H,10-11,13-14H2,(H,27,28)(H,29,31).

What are the key properties of 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55969671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).