2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H21ClF3N3O3 — CID 171706333

About 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706333) has the molecular formula C27H21ClF3N3O3 and a molecular weight of 527.93 g/mol. Its IUPAC name is 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 171706333
• Molecular Formula: C27H21ClF3N3O3
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.12
• IUPAC Name: 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)CN(C(=O)c1coc3ccccc13)CC2
• InChI: InChI=1S/C27H21ClF3N3O3/c28-22-12-19(27(29,30)31)13-33-23(22)7-9-32-25(35)17-6-5-16-8-10-34(14-18(16)11-17)26(36)21-15-37-24-4-2-1-3-20(21)24/h1-6,11-13,15H,7-10,14H2,(H,32,35)
• InChIKey: VEYCVIJAMJPKBM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706333) is 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)CN(C(=O)c1coc3ccccc13)CC2.

What is the InChIKey of 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is VEYCVIJAMJPKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O3/c28-22-12-19(27(29,30)31)13-33-23(22)7-9-32-25(35)17-6-5-16-8-10-34(14-18(16)11-17)26(36)21-15-37-24-4-2-1-3-20(21)24/h1-6,11-13,15H,7-10,14H2,(H,32,35).

What are the key properties of 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-3-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).