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

C28H19Cl2F7N2 — CID 58921386

IUPAC1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H19Cl2F7N2/c29-21-7-9-25(38-16-21)26(14-17-4-2-1-3-5-17,19-11-20(27(32,33)34)13-22(31)12-19)39-15-18-6-8-24(30)23(10-18)28(35,36)37/h1-13,16,39H,14-15H2
InChIKeyBHRKZUNSMFFOLK-UHFFFAOYSA-N
MW587.37 g/mol
LogP8.84
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58921386) has the molecular formula C28H19Cl2F7N2 and a molecular weight of 587.37 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58921386
Molecular FormulaC28H19Cl2F7N2
Molecular Weight587.37 g/mol
Exact Mass586.08
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H19Cl2F7N2/c29-21-7-9-25(38-16-21)26(14-17-4-2-1-3-5-17,19-11-20(27(32,33)34)13-22(31)12-19)39-15-18-6-8-24(30)23(10-18)28(35,36)37/h1-13,16,39H,14-15H2
InChIKeyBHRKZUNSMFFOLK-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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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920685
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 58921540
1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920928
1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921243
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
methyl 3-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
CID 66934563
1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
CID 74065137
N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
CID 71195612
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
CID 58920095
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58921386) is 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is BHRKZUNSMFFOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F7N2/c29-21-7-9-25(38-16-21)26(14-17-4-2-1-3-5-17,19-11-20(27(32,33)34)13-22(31)12-19)39-15-18-6-8-24(30)23(10-18)28(35,36)37/h1-13,16,39H,14-15H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58921386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).