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

C28H19Cl2F7N2 — CID 58920159

IUPAC1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cc(C(F)(F)F)ccc2Cl)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H19Cl2F7N2/c29-22-7-9-25(38-16-22)26(14-17-4-2-1-3-5-17,20-11-21(28(35,36)37)13-23(31)12-20)39-15-18-10-19(27(32,33)34)6-8-24(18)30/h1-13,16,39H,14-15H2
InChIKeyKTUJPSBRARMVTG-UHFFFAOYSA-N
MW587.37 g/mol
LogP8.84
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920159) has the molecular formula C28H19Cl2F7N2 and a molecular weight of 587.37 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920159
Molecular FormulaC28H19Cl2F7N2
Molecular Weight587.37 g/mol
Exact Mass586.08
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cc(C(F)(F)F)ccc2Cl)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H19Cl2F7N2/c29-22-7-9-25(38-16-22)26(14-17-4-2-1-3-5-17,20-11-21(28(35,36)37)13-23(31)12-20)39-15-18-10-19(27(32,33)34)6-8-24(18)30/h1-13,16,39H,14-15H2
InChIKeyKTUJPSBRARMVTG-UHFFFAOYSA-N
XLogP8.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.37
LogP ≤ 58.84
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)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920159) is 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cc(C(F)(F)F)ccc2Cl)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is KTUJPSBRARMVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F7N2/c29-22-7-9-25(38-16-22)26(14-17-4-2-1-3-5-17,20-11-21(28(35,36)37)13-23(31)12-20)39-15-18-10-19(27(32,33)34)6-8-24(18)30/h1-13,16,39H,14-15H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 587.37 g/mol, XLogP of 8.84, 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-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).