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

C27H20Cl2F4N2 — CID 58920041

IUPACN-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H20Cl2F4N2/c28-22-8-4-7-19(11-22)16-35-26(15-18-5-2-1-3-6-18,25-10-9-23(29)17-34-25)20-12-21(27(31,32)33)14-24(30)13-20/h1-14,17,35H,15-16H2
InChIKeyXLRGBELOPKMACR-UHFFFAOYSA-N
MW519.37 g/mol
LogP7.82
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920041) has the molecular formula C27H20Cl2F4N2 and a molecular weight of 519.37 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920041
Molecular FormulaC27H20Cl2F4N2
Molecular Weight519.37 g/mol
Exact Mass518.09
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H20Cl2F4N2/c28-22-8-4-7-19(11-22)16-35-26(15-18-5-2-1-3-6-18,25-10-9-23(29)17-34-25)20-12-21(27(31,32)33)14-24(30)13-20/h1-14,17,35H,15-16H2
InChIKeyXLRGBELOPKMACR-UHFFFAOYSA-N
XLogP7.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920041) is N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Cl)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is XLRGBELOPKMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F4N2/c28-22-8-4-7-19(11-22)16-35-26(15-18-5-2-1-3-6-18,25-10-9-23(29)17-34-25)20-12-21(27(31,32)33)14-24(30)13-20/h1-14,17,35H,15-16H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 519.37 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).