1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

C27H19Cl3F4N2 — CID 58920928

About 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920928) has the molecular formula C27H19Cl3F4N2 and a molecular weight of 553.81 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
• PubChem CID: 58920928
• Molecular Formula: C27H19Cl3F4N2
• Molecular Weight: 553.81 g/mol
• Exact Mass: 552.05
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
• SMILES: Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(Cl)cc2Cl)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C27H19Cl3F4N2/c28-21-7-6-18(24(30)13-21)15-36-26(14-17-4-2-1-3-5-17,25-9-8-22(29)16-35-25)19-10-20(27(32,33)34)12-23(31)11-19/h1-13,16,36H,14-15H2
• InChIKey: RPMLMWUPCDTFPN-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920928) is 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(Cl)cc2Cl)c2ccc(Cl)cn2)c1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The InChIKey is RPMLMWUPCDTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3F4N2/c28-21-7-6-18(24(30)13-21)15-36-26(14-17-4-2-1-3-5-17,25-9-8-22(29)16-35-25)19-10-20(27(32,33)34)12-23(31)11-19/h1-13,16,36H,14-15H2.

What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 553.81 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).