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

C28H23ClF4N2O — CID 58921153

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF4N2O/c1-36-25-9-5-8-20(12-25)17-35-27(16-19-6-3-2-4-7-19,26-11-10-23(29)18-34-26)21-13-22(28(31,32)33)15-24(30)14-21/h2-15,18,35H,16-17H2,1H3
InChIKeyPRZZZHACMCCFIO-UHFFFAOYSA-N
MW514.95 g/mol
LogP7.18
Rot. Bonds8

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

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 58921153) has the molecular formula C28H23ClF4N2O and a molecular weight of 514.95 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine
PubChem CID58921153
Molecular FormulaC28H23ClF4N2O
Molecular Weight514.95 g/mol
Exact Mass514.14
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF4N2O/c1-36-25-9-5-8-20(12-25)17-35-27(16-19-6-3-2-4-7-19,26-11-10-23(29)18-34-26)21-13-22(28(31,32)33)15-24(30)14-21/h2-15,18,35H,16-17H2,1H3
InChIKeyPRZZZHACMCCFIO-UHFFFAOYSA-N
XLogP7.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine (CID 58921153) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine is COc1cccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is PRZZZHACMCCFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N2O/c1-36-25-9-5-8-20(12-25)17-35-27(16-19-6-3-2-4-7-19,26-11-10-23(29)18-34-26)21-13-22(28(31,32)33)15-24(30)14-21/h2-15,18,35H,16-17H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 514.95 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 58921153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).