3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide

C29H20F8N2O2 — CID 58921635

IUPAC3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H20F8N2O2/c1-41-25-9-5-8-24(38-25)27(16-17-6-3-2-4-7-17,19-13-20(28(32,33)34)15-21(30)14-19)39-26(40)18-10-11-22(23(31)12-18)29(35,36)37/h2-15H,16H2,1H3,(H,39,40)
InChIKeyJKZJVWWGWSGLKA-UHFFFAOYSA-N
MW580.48 g/mol
LogP7.32
Rot. Bonds7

About 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide

3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide (PubChem CID 58921635) has the molecular formula C29H20F8N2O2 and a molecular weight of 580.48 g/mol. Its IUPAC name is 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide
PubChem CID58921635
Molecular FormulaC29H20F8N2O2
Molecular Weight580.48 g/mol
Exact Mass580.14
IUPAC Name3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H20F8N2O2/c1-41-25-9-5-8-24(38-25)27(16-17-6-3-2-4-7-17,19-13-20(28(32,33)34)15-21(30)14-19)39-26(40)18-10-11-22(23(31)12-18)29(35,36)37/h2-15H,16H2,1H3,(H,39,40)
InChIKeyJKZJVWWGWSGLKA-UHFFFAOYSA-N
XLogP7.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide (CID 58921635) is 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide is COc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JKZJVWWGWSGLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F8N2O2/c1-41-25-9-5-8-24(38-25)27(16-17-6-3-2-4-7-17,19-13-20(28(32,33)34)15-21(30)14-19)39-26(40)18-10-11-22(23(31)12-18)29(35,36)37/h2-15H,16H2,1H3,(H,39,40).
What are the key properties of 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide?
3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 580.48 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 58921635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).