4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile

C28H20ClF4N3 — CID 58920126

IUPAC4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H20ClF4N3/c29-24-10-11-26(35-18-24)27(15-19-4-2-1-3-5-19,36-17-21-8-6-20(16-34)7-9-21)22-12-23(28(31,32)33)14-25(30)13-22/h1-14,18,36H,15,17H2
InChIKeyJWONNAURMXVJAI-UHFFFAOYSA-N
MW509.93 g/mol
LogP7.04
Rot. Bonds7

About 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile

4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile (PubChem CID 58920126) has the molecular formula C28H20ClF4N3 and a molecular weight of 509.93 g/mol. Its IUPAC name is 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
PubChem CID58920126
Molecular FormulaC28H20ClF4N3
Molecular Weight509.93 g/mol
Exact Mass509.13
IUPAC Name4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H20ClF4N3/c29-24-10-11-26(35-18-24)27(15-19-4-2-1-3-5-19,36-17-21-8-6-20(16-34)7-9-21)22-12-23(28(31,32)33)14-25(30)13-22/h1-14,18,36H,15,17H2
InChIKeyJWONNAURMXVJAI-UHFFFAOYSA-N
XLogP7.04
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.93
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile (CID 58920126) is 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile?
The InChIKey is JWONNAURMXVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N3/c29-24-10-11-26(35-18-24)27(15-19-4-2-1-3-5-19,36-17-21-8-6-20(16-34)7-9-21)22-12-23(28(31,32)33)14-25(30)13-22/h1-14,18,36H,15,17H2.
What are the key properties of 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile?
4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile has a molecular weight of 509.93 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 58920126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).