N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide

C34H41ClF4N4O2 — CID 156718009

About N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide

N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide (PubChem CID 156718009) has the molecular formula C34H41ClF4N4O2 and a molecular weight of 649.17 g/mol. Its IUPAC name is N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide.

Molecular Properties

• Compound Name: N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide
• PubChem CID: 156718009
• Molecular Formula: C34H41ClF4N4O2
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.29
• IUPAC Name: N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide
• SMILES: C=C(NCCc1cc2c(c(-c3ccc(F)c(Cl)c3)n1)OCC2)c1ccc2ncc(C(F)(F)F)cc2c1.CC.CC.CC.NC=O
• InChI: InChI=1S/C27H20ClF4N3O.3C2H6.CH3NO/c1-15(16-3-5-24-19(10-16)11-20(14-34-24)27(30,31)32)33-8-6-21-12-18-7-9-36-26(18)25(35-21)17-2-4-23(29)22(28)13-17;3*1-2;2-1-3/h2-5,10-14,33H,1,6-9H2;3*1-2H3;1H,(H2,2,3)
• InChIKey: WIVMYCZCOMCXOP-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide?

The IUPAC name of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide (CID 156718009) is N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide.

What is the SMILES notation for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide?

The canonical SMILES for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide is C=C(NCCc1cc2c(c(-c3ccc(F)c(Cl)c3)n1)OCC2)c1ccc2ncc(C(F)(F)F)cc2c1.CC.CC.CC.NC=O.

What is the InChIKey of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide?

The InChIKey is WIVMYCZCOMCXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N3O.3C2H6.CH3NO/c1-15(16-3-5-24-19(10-16)11-20(14-34-24)27(30,31)32)33-8-6-21-12-18-7-9-36-26(18)25(35-21)17-2-4-23(29)22(28)13-17;3*1-2;2-1-3/h2-5,10-14,33H,1,6-9H2;3*1-2H3;1H,(H2,2,3).

What are the key properties of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide?

N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide has a molecular weight of 649.17 g/mol, XLogP of 9.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide is sourced from PubChem (CID 156718009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).