4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide

C29H25F3N2O3 — CID 135187669

IUPAC4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C29H25F3N2O3/c1-36-26-11-7-24(8-12-26)28(35)34(18-21-13-15-33-16-14-21)19-23-3-2-4-27(17-23)37-20-22-5-9-25(10-6-22)29(30,31)32/h2-17H,18-20H2,1H3
InChIKeyKHPIYKLJXXKAMD-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.53
Rot. Bonds9

About 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide

4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide (PubChem CID 135187669) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide
PubChem CID135187669
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C29H25F3N2O3/c1-36-26-11-7-24(8-12-26)28(35)34(18-21-13-15-33-16-14-21)19-23-3-2-4-27(17-23)37-20-22-5-9-25(10-6-22)29(30,31)32/h2-17H,18-20H2,1H3
InChIKeyKHPIYKLJXXKAMD-UHFFFAOYSA-N
XLogP6.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide (CID 135187669) is 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide is COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide?
The InChIKey is KHPIYKLJXXKAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-36-26-11-7-24(8-12-26)28(35)34(18-21-13-15-33-16-14-21)19-23-3-2-4-27(17-23)37-20-22-5-9-25(10-6-22)29(30,31)32/h2-17H,18-20H2,1H3.
What are the key properties of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide?
4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide has a molecular weight of 506.52 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 135187669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).