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

C28H24F4N2 — CID 71195612

IUPACN-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
SMILESCc1ccc(C(Cc2ccccc2)(NCc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C28H24F4N2/c1-20-12-13-26(33-18-20)27(17-21-8-4-2-5-9-21,34-19-22-10-6-3-7-11-22)23-14-24(28(30,31)32)16-25(29)15-23/h2-16,18,34H,17,19H2,1H3
InChIKeyLDGWKAIIXCLRCF-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.82
Rot. Bonds7

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

N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine (PubChem CID 71195612) has the molecular formula C28H24F4N2 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine.

Molecular Properties

Compound NameN-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
PubChem CID71195612
Molecular FormulaC28H24F4N2
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC NameN-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
SMILESCc1ccc(C(Cc2ccccc2)(NCc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C28H24F4N2/c1-20-12-13-26(33-18-20)27(17-21-8-4-2-5-9-21,34-19-22-10-6-3-7-11-22)23-14-24(28(30,31)32)16-25(29)15-23/h2-16,18,34H,17,19H2,1H3
InChIKeyLDGWKAIIXCLRCF-UHFFFAOYSA-N
XLogP6.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine?
The IUPAC name of N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine (CID 71195612) is N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine.
What is the SMILES notation for N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine?
The canonical SMILES for N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine is Cc1ccc(C(Cc2ccccc2)(NCc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine?
The InChIKey is LDGWKAIIXCLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2/c1-20-12-13-26(33-18-20)27(17-21-8-4-2-5-9-21,34-19-22-10-6-3-7-11-22)23-14-24(28(30,31)32)16-25(29)15-23/h2-16,18,34H,17,19H2,1H3.
What are the key properties of N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine?
N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine has a molecular weight of 464.51 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine is sourced from PubChem (CID 71195612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).