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

C28H23ClF4N2 — CID 58920255

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine
SMILESCc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF4N2/c1-19-6-5-9-21(12-19)17-35-27(16-20-7-3-2-4-8-20,26-11-10-24(29)18-34-26)22-13-23(28(31,32)33)15-25(30)14-22/h2-15,18,35H,16-17H2,1H3
InChIKeyFKYFZIIXDUPGQH-UHFFFAOYSA-N
MW498.95 g/mol
LogP7.48
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine (PubChem CID 58920255) has the molecular formula C28H23ClF4N2 and a molecular weight of 498.95 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine
PubChem CID58920255
Molecular FormulaC28H23ClF4N2
Molecular Weight498.95 g/mol
Exact Mass498.15
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine
SMILESCc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF4N2/c1-19-6-5-9-21(12-19)17-35-27(16-20-7-3-2-4-8-20,26-11-10-24(29)18-34-26)22-13-23(28(31,32)33)15-25(30)14-22/h2-15,18,35H,16-17H2,1H3
InChIKeyFKYFZIIXDUPGQH-UHFFFAOYSA-N
XLogP7.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine (CID 58920255) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine is Cc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine?
The InChIKey is FKYFZIIXDUPGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N2/c1-19-6-5-9-21(12-19)17-35-27(16-20-7-3-2-4-8-20,26-11-10-24(29)18-34-26)22-13-23(28(31,32)33)15-25(30)14-22/h2-15,18,35H,16-17H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine has a molecular weight of 498.95 g/mol, XLogP of 7.48, 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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 58920255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).