(E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C32H29Cl2F4N3O2 — CID 163710628

About (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

(E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163710628) has the molecular formula C32H29Cl2F4N3O2 and a molecular weight of 634.50 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 163710628
• Molecular Formula: C32H29Cl2F4N3O2
• Molecular Weight: 634.50 g/mol
• Exact Mass: 633.16
• IUPAC Name: (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• SMILES: CN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2[nH]c3ccccc3c2Cl)cn1
• InChI: InChI=1S/C32H29Cl2F4N3O2/c1-41(2)28(42)11-5-3-4-8-16-43-27-15-12-20(19-39-27)29(31-30(34)23-9-6-7-10-26(23)40-31)24(18-32(36,37)38)22-14-13-21(35)17-25(22)33/h5-7,9-15,17,19,40H,3-4,8,16,18H2,1-2H3/b11-5+,29-24+
• InChIKey: ZXRRHCXNKRLJSD-ZYAFYRLASA-N
• XLogP: 9.11
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.50
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163710628) is (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

What is the SMILES notation for (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The canonical SMILES for (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is CN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2[nH]c3ccccc3c2Cl)cn1.

What is the InChIKey of (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The InChIKey is ZXRRHCXNKRLJSD-ZYAFYRLASA-N. The full InChI is InChI=1S/C32H29Cl2F4N3O2/c1-41(2)28(42)11-5-3-4-8-16-43-27-15-12-20(19-39-27)29(31-30(34)23-9-6-7-10-26(23)40-31)24(18-32(36,37)38)22-14-13-21(35)17-25(22)33/h5-7,9-15,17,19,40H,3-4,8,16,18H2,1-2H3/b11-5+,29-24+.

What are the key properties of (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

(E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 634.50 g/mol, XLogP of 9.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163710628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).