4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate

C15H15F3N2O3 — CID 139086158

IUPAC4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate
SMILESCOc1ccc(C(=O)NCc2ccncc2)cc1C(F)(F)F.O
InChIInChI=1S/C15H13F3N2O2.H2O/c1-22-13-3-2-11(8-12(13)15(16,17)18)14(21)20-9-10-4-6-19-7-5-10;/h2-8H,9H2,1H3,(H,20,21);1H2
InChIKeyYBYSYEASMZPXIB-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.21
Rot. Bonds4

About 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate

4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate (PubChem CID 139086158) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate.

Molecular Properties

Compound Name4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate
PubChem CID139086158
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate
SMILESCOc1ccc(C(=O)NCc2ccncc2)cc1C(F)(F)F.O
InChIInChI=1S/C15H13F3N2O2.H2O/c1-22-13-3-2-11(8-12(13)15(16,17)18)14(21)20-9-10-4-6-19-7-5-10;/h2-8H,9H2,1H3,(H,20,21);1H2
InChIKeyYBYSYEASMZPXIB-UHFFFAOYSA-N
XLogP2.21
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate?
The IUPAC name of 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate (CID 139086158) is 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate.
What is the SMILES notation for 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate?
The canonical SMILES for 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate is COc1ccc(C(=O)NCc2ccncc2)cc1C(F)(F)F.O.
What is the InChIKey of 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate?
The InChIKey is YBYSYEASMZPXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.H2O/c1-22-13-3-2-11(8-12(13)15(16,17)18)14(21)20-9-10-4-6-19-7-5-10;/h2-8H,9H2,1H3,(H,20,21);1H2.
What are the key properties of 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate?
4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate has a molecular weight of 328.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide;hydrate is sourced from PubChem (CID 139086158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).