1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

C26H20ClF4N3 — CID 58921517

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccnc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C26H20ClF4N3/c27-22-8-9-24(33-17-22)25(14-18-5-2-1-3-6-18,34-16-19-7-4-10-32-15-19)20-11-21(26(29,30)31)13-23(28)12-20/h1-13,15,17,34H,14,16H2
InChIKeyIKPBPIJBXBRNTM-UHFFFAOYSA-N
MW485.91 g/mol
LogP6.56
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 58921517) has the molecular formula C26H20ClF4N3 and a molecular weight of 485.91 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID58921517
Molecular FormulaC26H20ClF4N3
Molecular Weight485.91 g/mol
Exact Mass485.13
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccnc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C26H20ClF4N3/c27-22-8-9-24(33-17-22)25(14-18-5-2-1-3-6-18,34-16-19-7-4-10-32-15-19)20-11-21(26(29,30)31)13-23(28)12-20/h1-13,15,17,34H,14,16H2
InChIKeyIKPBPIJBXBRNTM-UHFFFAOYSA-N
XLogP6.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 56.56
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]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (CID 58921517) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccnc2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is IKPBPIJBXBRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3/c27-22-8-9-24(33-17-22)25(14-18-5-2-1-3-6-18,34-16-19-7-4-10-32-15-19)20-11-21(26(29,30)31)13-23(28)12-20/h1-13,15,17,34H,14,16H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 485.91 g/mol, XLogP of 6.56, 7 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]-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 58921517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).