3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid

C24H18F3N3O3 — CID 123666768

IUPAC3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C)ccc1-c1ccncc1-n1cncc1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-14-3-4-19(22(7-14)33-2)18-5-6-28-12-21(18)30-13-29-11-20(30)15-8-16(23(31)32)10-17(9-15)24(25,26)27/h3-13H,1-2H3,(H,31,32)
InChIKeyMIMQNNRJAMPZMB-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.64
Rot. Bonds5

About 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid

3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 123666768) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID123666768
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C)ccc1-c1ccncc1-n1cncc1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-14-3-4-19(22(7-14)33-2)18-5-6-28-12-21(18)30-13-29-11-20(30)15-8-16(23(31)32)10-17(9-15)24(25,26)27/h3-13H,1-2H3,(H,31,32)
InChIKeyMIMQNNRJAMPZMB-UHFFFAOYSA-N
XLogP5.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid (CID 123666768) is 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid is COc1cc(C)ccc1-c1ccncc1-n1cncc1-c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MIMQNNRJAMPZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-14-3-4-19(22(7-14)33-2)18-5-6-28-12-21(18)30-13-29-11-20(30)15-8-16(23(31)32)10-17(9-15)24(25,26)27/h3-13H,1-2H3,(H,31,32).
What are the key properties of 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid?
3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 453.42 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 123666768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).