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

C27H19Cl2F5N2 — CID 58920685

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H19Cl2F5N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-24(31)23(29)10-18)19-11-20(27(32,33)34)13-22(30)12-19/h1-13,16,36H,14-15H2
InChIKeyJGEWXELICYLNDS-UHFFFAOYSA-N
MW537.36 g/mol
LogP7.96
Rot. Bonds7

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

N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920685) has the molecular formula C27H19Cl2F5N2 and a molecular weight of 537.36 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920685
Molecular FormulaC27H19Cl2F5N2
Molecular Weight537.36 g/mol
Exact Mass536.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H19Cl2F5N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-24(31)23(29)10-18)19-11-20(27(32,33)34)13-22(30)12-19/h1-13,16,36H,14-15H2
InChIKeyJGEWXELICYLNDS-UHFFFAOYSA-N
XLogP7.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.36
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921386
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
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
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
CID 58920291

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920685) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is JGEWXELICYLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F5N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-24(31)23(29)10-18)19-11-20(27(32,33)34)13-22(30)12-19/h1-13,16,36H,14-15H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 537.36 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).