N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

C24H17Cl3F6N2 — CID 86675199

About N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (PubChem CID 86675199) has the molecular formula C24H17Cl3F6N2 and a molecular weight of 553.76 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

Molecular Properties

• Compound Name: N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
• PubChem CID: 86675199
• Molecular Formula: C24H17Cl3F6N2
• Molecular Weight: 553.76 g/mol
• Exact Mass: 552.04
• IUPAC Name: N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
• SMILES: FC(F)(F)c1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1CNCc1ccccn1
• InChI: InChI=1S/C24H17Cl3F6N2/c25-20-10-16(11-21(26)22(20)27)18(23(28,29)30)7-5-14-4-6-15(19(9-14)24(31,32)33)12-34-13-17-3-1-2-8-35-17/h1-11,18,34H,12-13H2/b7-5+
• InChIKey: UKZPDCFBIOCMQD-FNORWQNLSA-N
• XLogP: 8.71
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?

The IUPAC name of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (CID 86675199) is N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?

The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is FC(F)(F)c1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1CNCc1ccccn1.

What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?

The InChIKey is UKZPDCFBIOCMQD-FNORWQNLSA-N. The full InChI is InChI=1S/C24H17Cl3F6N2/c25-20-10-16(11-21(26)22(20)27)18(23(28,29)30)7-5-14-4-6-15(19(9-14)24(31,32)33)12-34-13-17-3-1-2-8-35-17/h1-11,18,34H,12-13H2/b7-5+.

What are the key properties of N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?

N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine has a molecular weight of 553.76 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is sourced from PubChem (CID 86675199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).