2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C20H19F3N4O2 — CID 90443341

IUPAC2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-26(11-14-3-2-4-16(9-14)20(21,22)23)7-8-27-12-18(25-13-27)17-10-15(19(28)29)5-6-24-17/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,28,29)
InChIKeyBJCVMACFVIWWAY-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.79
Rot. Bonds7

About 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90443341) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90443341
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-26(11-14-3-2-4-16(9-14)20(21,22)23)7-8-27-12-18(25-13-27)17-10-15(19(28)29)5-6-24-17/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,28,29)
InChIKeyBJCVMACFVIWWAY-UHFFFAOYSA-N
XLogP3.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90443341) is 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BJCVMACFVIWWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-26(11-14-3-2-4-16(9-14)20(21,22)23)7-8-27-12-18(25-13-27)17-10-15(19(28)29)5-6-24-17/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,28,29).
What are the key properties of 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 404.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90443341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).