2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid

C19H17F3N4O2 — CID 90457135

IUPAC2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cnc(CCNCc3ccccc3C(F)(F)F)[nH]2)c1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)14-4-2-1-3-13(14)10-23-7-6-17-25-11-16(26-17)15-9-12(18(27)28)5-8-24-15/h1-5,8-9,11,23H,6-7,10H2,(H,25,26)(H,27,28)
InChIKeyJQLFRUWVCBTXPP-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.52
Rot. Bonds7

About 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid

2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid (PubChem CID 90457135) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
PubChem CID90457135
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cnc(CCNCc3ccccc3C(F)(F)F)[nH]2)c1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)14-4-2-1-3-13(14)10-23-7-6-17-25-11-16(26-17)15-9-12(18(27)28)5-8-24-15/h1-5,8-9,11,23H,6-7,10H2,(H,25,26)(H,27,28)
InChIKeyJQLFRUWVCBTXPP-UHFFFAOYSA-N
XLogP3.52
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
CID 90462362
2-[2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
CID 90457020
2-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-imidazol-5-yl]pyridine-4-carbonitrile
CID 90457056
2-[2-[2-(2-chloro-N-methylanilino)ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
CID 90457147
N-[2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60854007
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
2-[2-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62315096
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyridine-4-carboxylic acid
CID 114324570
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
CID 62881671
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid (CID 90457135) is 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cnc(CCNCc3ccccc3C(F)(F)F)[nH]2)c1.
What is the InChIKey of 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is JQLFRUWVCBTXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)14-4-2-1-3-13(14)10-23-7-6-17-25-11-16(26-17)15-9-12(18(27)28)5-8-24-15/h1-5,8-9,11,23H,6-7,10H2,(H,25,26)(H,27,28).
What are the key properties of 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid?
2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 390.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90457135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).