3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid

C25H20F3N5O5 — CID 162621471

IUPAC3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1nc(Oc2oc3ccccc3c2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H10N2O5.C11H10F3N3/c1-7-15-10(17)6-11(16-7)21-14-12(13(18)19)8-4-2-3-5-9(8)20-14;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,1H3,(H,18,19)(H,15,16,17);2-6H,15H2,1H3
InChIKeyNQEUTRXJTBGHOW-UHFFFAOYSA-N
MW527.46 g/mol
LogP5.10
Rot. Bonds4

About 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid (PubChem CID 162621471) has the molecular formula C25H20F3N5O5 and a molecular weight of 527.46 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid
PubChem CID162621471
Molecular FormulaC25H20F3N5O5
Molecular Weight527.46 g/mol
Exact Mass527.14
IUPAC Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1nc(Oc2oc3ccccc3c2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H10N2O5.C11H10F3N3/c1-7-15-10(17)6-11(16-7)21-14-12(13(18)19)8-4-2-3-5-9(8)20-14;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,1H3,(H,18,19)(H,15,16,17);2-6H,15H2,1H3
InChIKeyNQEUTRXJTBGHOW-UHFFFAOYSA-N
XLogP5.10
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[4-(1-benzofuran-2-ylcarbamoyloxymethyl)imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369166
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
CID 24763123
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 68718631
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 68718633
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide
CID 158104572
tert-butyl (1-methyl-1-{4-[[4-(1-methyl-1H-imidazol-4-yl)phenylamino]-(2-oxobenzofuran-3-ylidene)methyl]phenyl}ethyl)carbamate
CID 136337080
[1-[4-[C-(2-hydroxy-1-benzofuran-3-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]carbonimidoyl]phenyl]cyclopropyl]carbamic acid
CID 136395864
2-[4-[C-(2-hydroxy-1-benzofuran-3-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]carbonimidoyl]phenyl]propan-2-ylcarbamic acid
CID 136395866
[(3S)-1-[[3-(dibenzofuran-3-carbonylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
CID 174225738

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid (CID 162621471) is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1nc(Oc2oc3ccccc3c2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is NQEUTRXJTBGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5.C11H10F3N3/c1-7-15-10(17)6-11(16-7)21-14-12(13(18)19)8-4-2-3-5-9(8)20-14;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,1H3,(H,18,19)(H,15,16,17);2-6H,15H2,1H3.
What are the key properties of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid?
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 527.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 162621471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).