3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid

C17H10Cl2F3N3O2 — CID 90167492

IUPAC3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2F3N3O2/c18-11-3-4-12(19)10(6-11)8-25-13(16(26)27)14(17(20,21)22)24-15(25)9-2-1-5-23-7-9/h1-7H,8H2,(H,26,27)
InChIKeyPVFLHPLSRODKID-UHFFFAOYSA-N
MW416.19 g/mol
LogP5.02
Rot. Bonds4

About 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid

3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid (PubChem CID 90167492) has the molecular formula C17H10Cl2F3N3O2 and a molecular weight of 416.19 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
PubChem CID90167492
Molecular FormulaC17H10Cl2F3N3O2
Molecular Weight416.19 g/mol
Exact Mass415.01
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2F3N3O2/c18-11-3-4-12(19)10(6-11)8-25-13(16(26)27)14(17(20,21)22)24-15(25)9-2-1-5-23-7-9/h1-7H,8H2,(H,26,27)
InChIKeyPVFLHPLSRODKID-UHFFFAOYSA-N
XLogP5.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.19
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid (CID 90167492) is 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nc(-c2cccnc2)n1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
The InChIKey is PVFLHPLSRODKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O2/c18-11-3-4-12(19)10(6-11)8-25-13(16(26)27)14(17(20,21)22)24-15(25)9-2-1-5-23-7-9/h1-7H,8H2,(H,26,27).
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid?
3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid has a molecular weight of 416.19 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 90167492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).