4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide

C30H27F3N2O3 — CID 135187862

IUPAC4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C30H27F3N2O3/c1-37-27-10-8-25(9-11-27)29(36)35(20-23-12-15-34-16-13-23)21-24-5-3-7-28(19-24)38-17-14-22-4-2-6-26(18-22)30(31,32)33/h2-13,15-16,18-19H,14,17,20-21H2,1H3
InChIKeyYOIFIQJLCUULOU-UHFFFAOYSA-N
MW520.55 g/mol
LogP6.57
Rot. Bonds10

About 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide

4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide (PubChem CID 135187862) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
PubChem CID135187862
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C30H27F3N2O3/c1-37-27-10-8-25(9-11-27)29(36)35(20-23-12-15-34-16-13-23)21-24-5-3-7-28(19-24)38-17-14-22-4-2-6-26(18-22)30(31,32)33/h2-13,15-16,18-19H,14,17,20-21H2,1H3
InChIKeyYOIFIQJLCUULOU-UHFFFAOYSA-N
XLogP6.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.57
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-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide (CID 135187862) is 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide is COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide?
The InChIKey is YOIFIQJLCUULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-37-27-10-8-25(9-11-27)29(36)35(20-23-12-15-34-16-13-23)21-24-5-3-7-28(19-24)38-17-14-22-4-2-6-26(18-22)30(31,32)33/h2-13,15-16,18-19H,14,17,20-21H2,1H3.
What are the key properties of 4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide?
4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide has a molecular weight of 520.55 g/mol, XLogP of 6.57, 10 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-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 135187862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).